REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2c5h_1_C DATA FIRST_RESID 8 DATA SEQUENCE RPIIAFMSDL GTTDDSVAQC KGLMYSICPD VTVVDVCHSM TPWDVEEGAR DATA SEQUENCE YIVDLPRFFP EGTVFATTTY PATGTTTRSV AVRIKQAAKG GARGQWAGSG DATA SEQUENCE AGFERAEGSY IYIAPNNGLL TTVLEEHGYL EAYEVTSPKV IPEQPEPTFY DATA SEQUENCE SREMVAIPSA HLAAGFPLSE VGRPLEDHEI VRFNRPAVEQ DGEALVGVVS DATA SEQUENCE AIDHPFGNVW TNIHRTDLEK AGIGYGARLR LTLDGVLPFE APLTPTFADA DATA SEQUENCE GEIGNIAIYL NSRGYLSIAR NAASLAYPYH LKEGMSARVE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.296 176.300 -0.006 0.000 0.893 8 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 8 R CB 0.000 30.304 30.300 0.007 0.000 0.687 9 P HA 0.222 nan 4.420 nan 0.000 0.271 9 P C -0.460 176.819 177.300 -0.035 0.000 1.216 9 P CA 0.012 63.088 63.100 -0.039 0.000 0.771 9 P CB 1.093 32.761 31.700 -0.053 0.000 0.864 10 I N 3.411 123.954 120.570 -0.045 0.000 2.436 10 I HA 0.371 4.544 4.170 0.005 0.000 0.289 10 I C 0.252 176.292 176.117 -0.128 0.000 1.010 10 I CA -0.911 60.373 61.300 -0.028 0.000 1.098 10 I CB 1.779 39.831 38.000 0.086 0.000 1.266 10 I HN 0.158 nan 8.210 nan 0.000 0.434 11 I N 5.600 126.090 120.570 -0.133 0.000 2.339 11 I HA 0.466 4.639 4.170 0.005 0.000 0.290 11 I C 0.248 176.293 176.117 -0.121 0.000 0.994 11 I CA -0.434 60.751 61.300 -0.191 0.000 1.191 11 I CB 1.674 39.543 38.000 -0.220 0.000 1.343 11 I HN 0.582 nan 8.210 nan 0.000 0.458 12 A N 7.287 129.978 122.820 -0.215 0.000 2.260 12 A HA 0.603 4.926 4.320 0.005 0.000 0.314 12 A C -1.020 176.663 177.584 0.165 0.000 1.257 12 A CA -0.277 51.721 52.037 -0.065 0.000 0.871 12 A CB 0.547 19.309 19.000 -0.395 0.000 1.166 12 A HN 0.517 nan 8.150 nan 0.000 0.522 13 F N 4.113 124.088 119.950 0.042 0.000 2.444 13 F HA 0.690 5.220 4.527 0.005 0.000 0.342 13 F C -0.491 175.326 175.800 0.027 0.000 1.121 13 F CA -1.678 56.379 58.000 0.094 0.000 0.997 13 F CB 1.740 40.848 39.000 0.180 0.000 1.130 13 F HN 0.483 nan 8.300 nan 0.000 0.454 14 M N 6.058 125.772 119.600 0.189 0.000 2.326 14 M HA 0.476 4.959 4.480 0.005 0.000 0.292 14 M C -1.297 174.985 176.300 -0.030 0.000 1.081 14 M CA -0.003 55.235 55.300 -0.104 0.000 0.919 14 M CB 1.725 34.364 32.600 0.066 0.000 1.634 14 M HN 0.796 nan 8.290 nan 0.000 0.451 15 S N 2.500 118.137 115.700 -0.105 0.000 2.672 15 S HA 0.604 5.077 4.470 0.005 0.000 0.271 15 S C -0.882 173.750 174.600 0.052 0.000 1.171 15 S CA -0.428 57.808 58.200 0.059 0.000 0.817 15 S CB 1.672 64.893 63.200 0.034 0.000 1.150 15 S HN 0.681 nan 8.310 nan 0.000 0.478 16 D N 0.160 120.599 120.400 0.063 0.000 2.501 16 D HA 0.232 4.875 4.640 0.005 0.000 0.226 16 D C 1.194 177.480 176.300 -0.024 0.000 1.198 16 D CA -0.359 53.634 54.000 -0.012 0.000 0.830 16 D CB -0.487 40.269 40.800 -0.074 0.000 1.014 16 D HN 0.452 nan 8.370 nan 0.000 0.496 17 L N 0.262 121.494 121.223 0.016 0.000 2.456 17 L HA 0.149 4.492 4.340 0.005 0.000 0.224 17 L C 1.426 178.261 176.870 -0.058 0.000 1.148 17 L CA 0.730 55.562 54.840 -0.014 0.000 0.825 17 L CB -0.917 41.143 42.059 0.002 0.000 0.937 17 L HN 0.392 nan 8.230 nan 0.000 0.450 18 G N 0.393 109.165 108.800 -0.046 0.000 2.796 18 G HA2 -0.310 3.653 3.960 0.005 0.000 0.226 18 G HA3 -0.310 3.653 3.960 0.005 0.000 0.226 18 G C 0.342 175.210 174.900 -0.053 0.000 1.381 18 G CA -0.034 45.036 45.100 -0.051 0.000 0.867 18 G HN 0.279 nan 8.290 nan 0.000 0.552 19 T N -4.172 110.354 114.554 -0.046 0.000 3.288 19 T HA 0.486 4.839 4.350 0.005 0.000 0.293 19 T C 1.518 176.195 174.700 -0.039 0.000 1.008 19 T CA 1.234 63.311 62.100 -0.038 0.000 0.929 19 T CB 0.134 68.986 68.868 -0.026 0.000 1.152 19 T HN 1.759 nan 8.240 nan 0.000 0.517 20 T N -1.534 112.993 114.554 -0.044 0.000 2.990 20 T HA 0.212 4.565 4.350 0.005 0.000 0.249 20 T C 0.525 175.206 174.700 -0.031 0.000 1.039 20 T CA 0.351 62.428 62.100 -0.038 0.000 1.036 20 T CB 0.113 68.956 68.868 -0.042 0.000 0.994 20 T HN 0.559 nan 8.240 nan 0.000 0.489 21 D N 1.288 121.669 120.400 -0.032 0.000 2.723 21 D HA 0.174 4.816 4.640 0.005 0.000 0.247 21 D C -0.088 176.210 176.300 -0.003 0.000 1.134 21 D CA -0.408 53.580 54.000 -0.020 0.000 1.099 21 D CB 0.347 41.130 40.800 -0.028 0.000 1.287 21 D HN 0.100 nan 8.370 nan 0.000 0.634 22 D N -0.760 119.650 120.400 0.016 0.000 2.328 22 D HA 0.001 4.644 4.640 0.005 0.000 0.226 22 D C 1.113 177.470 176.300 0.095 0.000 1.066 22 D CA -0.030 53.998 54.000 0.047 0.000 0.861 22 D CB -0.030 40.801 40.800 0.051 0.000 0.912 22 D HN 0.173 nan 8.370 nan 0.000 0.521 23 S N 0.557 116.311 115.700 0.090 0.000 2.377 23 S HA -0.188 4.285 4.470 0.005 0.000 0.224 23 S C 2.207 176.986 174.600 0.299 0.000 1.042 23 S CA 1.393 59.725 58.200 0.221 0.000 1.086 23 S CB -0.563 62.677 63.200 0.067 0.000 0.995 23 S HN 0.217 nan 8.310 nan 0.000 0.428 24 V N 1.969 121.949 119.914 0.110 0.000 2.282 24 V HA -0.269 3.854 4.120 0.005 0.000 0.249 24 V C 2.637 178.831 176.094 0.167 0.000 1.057 24 V CA 1.898 64.237 62.300 0.065 0.000 1.032 24 V CB -1.234 30.403 31.823 -0.309 0.000 0.645 24 V HN 0.587 nan 8.190 nan 0.000 0.447 25 A N -1.359 121.529 122.820 0.113 0.000 1.978 25 A HA -0.302 4.021 4.320 0.005 0.000 0.220 25 A C 2.133 179.785 177.584 0.115 0.000 1.170 25 A CA 2.010 54.117 52.037 0.117 0.000 0.636 25 A CB -0.467 18.583 19.000 0.083 0.000 0.810 25 A HN 0.661 nan 8.150 nan 0.000 0.448 26 Q N -0.848 119.027 119.800 0.127 0.000 2.030 26 Q HA -0.212 4.131 4.340 0.005 0.000 0.204 26 Q C 2.383 178.391 176.000 0.015 0.000 0.986 26 Q CA 1.899 57.758 55.803 0.093 0.000 0.843 26 Q CB -0.513 28.328 28.738 0.172 0.000 0.904 26 Q HN 0.791 nan 8.270 nan 0.000 0.420 27 C N 0.947 120.253 119.300 0.009 0.000 2.398 27 C HA -0.163 4.300 4.460 0.005 0.000 0.276 27 C C 2.441 177.372 174.990 -0.098 0.000 1.222 27 C CA 0.816 59.782 59.018 -0.087 0.000 1.746 27 C CB -0.822 26.933 27.740 0.025 0.000 2.039 27 C HN 0.467 nan 8.230 nan 0.000 0.470 28 K N 0.575 120.993 120.400 0.030 0.000 2.097 28 K HA -0.072 4.251 4.320 0.005 0.000 0.206 28 K C 2.303 178.974 176.600 0.118 0.000 1.049 28 K CA 1.568 57.886 56.287 0.050 0.000 0.933 28 K CB -0.552 32.078 32.500 0.217 0.000 0.717 28 K HN 0.624 nan 8.250 nan 0.000 0.442 29 G N 1.740 110.611 108.800 0.119 0.000 2.446 29 G HA2 -0.244 3.719 3.960 0.005 0.000 0.217 29 G HA3 -0.244 3.719 3.960 0.005 0.000 0.217 29 G C 1.508 176.440 174.900 0.053 0.000 1.168 29 G CA 0.609 45.780 45.100 0.119 0.000 0.771 29 G HN 0.103 nan 8.290 nan 0.000 0.551 30 L N -0.290 120.918 121.223 -0.026 0.000 2.083 30 L HA -0.072 4.271 4.340 0.005 0.000 0.209 30 L C 3.120 179.916 176.870 -0.123 0.000 1.083 30 L CA 0.985 55.780 54.840 -0.075 0.000 0.752 30 L CB -0.332 41.660 42.059 -0.111 0.000 0.899 30 L HN 0.264 nan 8.230 nan 0.000 0.433 31 M N -1.539 117.946 119.600 -0.192 0.000 2.065 31 M HA -0.253 4.230 4.480 0.005 0.000 0.259 31 M C 2.359 178.477 176.300 -0.302 0.000 1.069 31 M CA 2.059 57.170 55.300 -0.316 0.000 1.110 31 M CB -0.546 31.773 32.600 -0.469 0.000 1.328 31 M HN 0.091 nan 8.290 nan 0.000 0.405 32 Y N 0.082 120.335 120.300 -0.078 0.000 2.224 32 Y HA -0.185 4.368 4.550 0.005 0.000 0.289 32 Y C 2.795 178.655 175.900 -0.068 0.000 1.146 32 Y CA 1.576 59.640 58.100 -0.060 0.000 1.182 32 Y CB -0.970 37.469 38.460 -0.036 0.000 0.983 32 Y HN 0.242 nan 8.280 nan 0.000 0.524 33 S N -0.030 115.701 115.700 0.051 0.000 2.399 33 S HA -0.153 4.319 4.470 0.005 0.000 0.231 33 S C 1.958 176.517 174.600 -0.068 0.000 1.022 33 S CA 1.558 59.755 58.200 -0.005 0.000 0.983 33 S CB -0.446 62.744 63.200 -0.016 0.000 0.803 33 S HN 0.394 nan 8.310 nan 0.000 0.480 34 I N -0.403 120.086 120.570 -0.135 0.000 2.585 34 I HA 0.053 4.226 4.170 0.005 0.000 0.254 34 I C 0.964 176.961 176.117 -0.201 0.000 1.129 34 I CA 0.485 61.642 61.300 -0.238 0.000 1.455 34 I CB 0.202 37.952 38.000 -0.416 0.000 1.111 34 I HN 0.265 nan 8.210 nan 0.000 0.433 35 C N 2.268 121.475 119.300 -0.155 0.000 3.188 35 C HA 0.390 4.853 4.460 0.005 0.000 0.230 35 C C -1.291 173.673 174.990 -0.043 0.000 1.239 35 C CA -1.756 57.194 59.018 -0.114 0.000 1.494 35 C CB -0.441 27.210 27.740 -0.148 0.000 1.798 35 C HN 0.109 nan 8.230 nan 0.000 0.458 36 P HA -0.174 nan 4.420 nan 0.000 0.218 36 P C 0.698 178.057 177.300 0.099 0.000 1.152 36 P CA 1.847 64.982 63.100 0.059 0.000 0.857 36 P CB 0.098 31.812 31.700 0.024 0.000 0.787 37 D N -1.696 118.734 120.400 0.049 0.000 2.349 37 D HA 0.019 4.662 4.640 0.005 0.000 0.224 37 D C 0.602 176.941 176.300 0.065 0.000 1.029 37 D CA -0.047 53.984 54.000 0.051 0.000 0.879 37 D CB -0.694 40.115 40.800 0.016 0.000 0.906 37 D HN 0.052 nan 8.370 nan 0.000 0.528 38 V N 0.680 120.626 119.914 0.054 0.000 2.811 38 V HA 0.155 4.278 4.120 0.005 0.000 0.302 38 V C 0.013 176.160 176.094 0.089 0.000 1.063 38 V CA 0.211 62.494 62.300 -0.028 0.000 1.088 38 V CB 1.330 33.019 31.823 -0.224 0.000 0.982 38 V HN 0.164 nan 8.190 nan 0.000 0.485 39 T N 6.142 120.729 114.554 0.054 0.000 2.770 39 T HA 0.469 4.822 4.350 0.005 0.000 0.283 39 T C -0.515 174.218 174.700 0.056 0.000 0.988 39 T CA -0.298 61.877 62.100 0.126 0.000 0.957 39 T CB 1.275 70.215 68.868 0.121 0.000 0.930 39 T HN 0.521 nan 8.240 nan 0.000 0.443 40 V N 4.488 124.454 119.914 0.087 0.000 2.364 40 V HA 0.348 4.471 4.120 0.005 0.000 0.272 40 V C 0.092 176.296 176.094 0.183 0.000 1.036 40 V CA -0.729 61.604 62.300 0.055 0.000 0.880 40 V CB 1.176 32.984 31.823 -0.025 0.000 0.991 40 V HN 0.675 nan 8.190 nan 0.000 0.460 41 V N 4.320 124.356 119.914 0.204 0.000 2.370 41 V HA 0.324 4.447 4.120 0.005 0.000 0.279 41 V C 0.036 176.293 176.094 0.271 0.000 1.029 41 V CA -0.769 61.689 62.300 0.262 0.000 0.870 41 V CB 1.537 33.588 31.823 0.380 0.000 0.984 41 V HN 0.785 nan 8.190 nan 0.000 0.451 42 D N 3.510 124.054 120.400 0.240 0.000 2.390 42 D HA 0.165 4.808 4.640 0.005 0.000 0.249 42 D C 0.803 177.146 176.300 0.071 0.000 1.144 42 D CA 0.058 54.156 54.000 0.162 0.000 0.880 42 D CB 2.412 43.304 40.800 0.153 0.000 1.182 42 D HN 0.244 nan 8.370 nan 0.000 0.451 43 V N 1.849 121.732 119.914 -0.051 0.000 2.326 43 V HA -0.003 4.120 4.120 0.005 0.000 0.237 43 V C 0.938 176.918 176.094 -0.190 0.000 1.044 43 V CA 0.960 63.235 62.300 -0.042 0.000 1.035 43 V CB -0.033 31.789 31.823 -0.002 0.000 0.675 43 V HN 0.912 nan 8.190 nan 0.000 0.470 44 C N -1.718 117.331 119.300 -0.418 0.000 3.303 44 C HA 0.545 5.008 4.460 0.005 0.000 0.340 44 C C -0.324 174.244 174.990 -0.703 0.000 1.274 44 C CA -0.702 58.034 59.018 -0.470 0.000 1.234 44 C CB 0.788 28.275 27.740 -0.423 0.000 1.532 44 C HN 0.539 nan 8.230 nan 0.000 0.483 45 H N 1.187 120.139 119.070 -0.197 0.000 2.665 45 H HA 0.293 4.852 4.556 0.005 0.000 0.248 45 H C 0.906 176.138 175.328 -0.161 0.000 1.175 45 H CA 0.819 56.746 56.048 -0.202 0.000 0.952 45 H CB 0.769 30.401 29.762 -0.217 0.000 1.883 45 H HN 0.909 nan 8.280 nan 0.000 0.623 46 S N 0.057 115.697 115.700 -0.101 0.000 2.902 46 S HA 0.159 4.632 4.470 0.005 0.000 0.250 46 S C 0.622 175.162 174.600 -0.099 0.000 1.046 46 S CA -0.761 57.379 58.200 -0.101 0.000 1.069 46 S CB -0.266 62.863 63.200 -0.118 0.000 0.967 46 S HN 0.301 nan 8.310 nan 0.000 0.530 47 M N 0.458 120.022 119.600 -0.061 0.000 2.207 47 M HA 0.403 4.886 4.480 0.005 0.000 0.311 47 M C -0.047 176.236 176.300 -0.028 0.000 1.127 47 M CA 0.115 55.451 55.300 0.061 0.000 1.181 47 M CB -0.496 32.215 32.600 0.184 0.000 1.409 47 M HN -0.028 nan 8.290 nan 0.000 0.461 48 T N 3.146 117.695 114.554 -0.008 0.000 2.792 48 T HA 0.165 4.518 4.350 0.005 0.000 0.286 48 T C -2.270 172.297 174.700 -0.222 0.000 0.970 48 T CA -0.336 61.700 62.100 -0.107 0.000 1.187 48 T CB -0.604 68.235 68.868 -0.047 0.000 0.915 48 T HN 0.494 nan 8.240 nan 0.000 0.529 49 P HA -0.141 nan 4.420 nan 0.000 0.263 49 P C 0.477 177.361 177.300 -0.693 0.000 1.162 49 P CA 0.430 62.974 63.100 -0.926 0.000 0.758 49 P CB 0.115 30.757 31.700 -1.763 0.000 0.773 50 W N 0.040 121.368 121.300 0.046 0.000 2.612 50 W HA -0.210 4.453 4.660 0.005 0.000 0.266 50 W C 0.074 176.597 176.519 0.007 0.000 1.034 50 W CA 0.481 57.846 57.345 0.034 0.000 0.531 50 W CB -2.286 27.190 29.460 0.027 0.000 2.052 50 W HN 0.360 nan 8.180 nan 0.000 1.427 51 D N 2.037 122.502 120.400 0.109 0.000 2.483 51 D HA 0.338 4.981 4.640 0.005 0.000 0.220 51 D C 1.454 177.746 176.300 -0.013 0.000 1.173 51 D CA 0.666 54.688 54.000 0.037 0.000 0.964 51 D CB 0.611 41.407 40.800 -0.006 0.000 1.046 51 D HN -0.032 nan 8.370 nan 0.000 0.517 52 V N 1.802 121.702 119.914 -0.023 0.000 2.392 52 V HA -0.217 3.906 4.120 0.005 0.000 0.249 52 V C 2.008 178.005 176.094 -0.161 0.000 1.059 52 V CA 1.467 63.747 62.300 -0.033 0.000 1.051 52 V CB -0.752 31.083 31.823 0.020 0.000 0.658 52 V HN 0.305 nan 8.190 nan 0.000 0.455 53 E N 0.373 120.332 120.200 -0.401 0.000 2.077 53 E HA -0.204 4.149 4.350 0.005 0.000 0.193 53 E C 2.323 178.762 176.600 -0.268 0.000 0.989 53 E CA 1.737 57.812 56.400 -0.542 0.000 0.800 53 E CB -0.236 29.134 29.700 -0.550 0.000 0.746 53 E HN 0.807 nan 8.360 nan 0.000 0.452 54 E N -0.756 119.314 120.200 -0.216 0.000 2.017 54 E HA -0.166 4.187 4.350 0.005 0.000 0.193 54 E C 2.159 178.563 176.600 -0.327 0.000 0.997 54 E CA 1.051 57.292 56.400 -0.265 0.000 0.804 54 E CB -0.372 29.245 29.700 -0.138 0.000 0.757 54 E HN 0.355 nan 8.360 nan 0.000 0.448 55 G N 0.992 109.742 108.800 -0.083 0.000 2.547 55 G HA2 -0.362 3.601 3.960 0.005 0.000 0.221 55 G HA3 -0.362 3.601 3.960 0.005 0.000 0.221 55 G C 1.648 176.571 174.900 0.038 0.000 1.140 55 G CA 1.505 46.647 45.100 0.070 0.000 0.760 55 G HN 0.443 nan 8.290 nan 0.000 0.583 56 A N 0.451 123.283 122.820 0.019 0.000 1.917 56 A HA -0.103 4.220 4.320 0.005 0.000 0.219 56 A C 2.372 179.962 177.584 0.009 0.000 1.182 56 A CA 2.019 54.101 52.037 0.074 0.000 0.633 56 A CB -0.471 18.661 19.000 0.221 0.000 0.819 56 A HN 0.376 nan 8.150 nan 0.000 0.448 57 R N -2.105 118.321 120.500 -0.122 0.000 2.148 57 R HA -0.108 4.235 4.340 0.005 0.000 0.227 57 R C 1.398 177.667 176.300 -0.053 0.000 1.103 57 R CA 1.309 57.320 56.100 -0.148 0.000 0.983 57 R CB -0.236 29.891 30.300 -0.289 0.000 0.874 57 R HN 0.666 nan 8.270 nan 0.000 0.451 58 Y N -0.546 119.805 120.300 0.085 0.000 2.517 58 Y HA 0.043 4.596 4.550 0.005 0.000 0.281 58 Y C 1.711 177.656 175.900 0.076 0.000 1.125 58 Y CA 0.171 58.321 58.100 0.083 0.000 1.283 58 Y CB 0.044 38.536 38.460 0.053 0.000 1.042 58 Y HN 0.143 nan 8.280 nan 0.000 0.547 59 I N -5.002 115.683 120.570 0.192 0.000 4.070 59 I HA 0.149 4.322 4.170 0.005 0.000 0.328 59 I C 1.647 177.813 176.117 0.082 0.000 1.298 59 I CA 0.313 61.697 61.300 0.140 0.000 1.173 59 I CB -0.273 37.850 38.000 0.206 0.000 1.051 59 I HN -0.122 nan 8.210 nan 0.000 0.409 60 V N 1.711 121.678 119.914 0.089 0.000 2.548 60 V HA -0.133 3.990 4.120 0.005 0.000 0.249 60 V C 1.617 177.843 176.094 0.220 0.000 1.055 60 V CA 2.193 64.556 62.300 0.106 0.000 1.065 60 V CB -0.364 31.496 31.823 0.063 0.000 0.681 60 V HN 0.456 nan 8.190 nan 0.000 0.462 61 D N -1.033 119.486 120.400 0.197 0.000 2.363 61 D HA 0.153 4.796 4.640 0.005 0.000 0.214 61 D C 1.873 178.402 176.300 0.380 0.000 1.093 61 D CA 0.069 54.237 54.000 0.279 0.000 0.837 61 D CB 0.504 41.481 40.800 0.295 0.000 0.948 61 D HN 0.390 nan 8.370 nan 0.000 0.507 62 L N 0.851 122.198 121.223 0.206 0.000 2.056 62 L HA -0.082 4.261 4.340 0.005 0.000 0.207 62 L C -0.539 176.516 176.870 0.308 0.000 1.078 62 L CA 1.234 56.225 54.840 0.253 0.000 0.749 62 L CB -1.443 40.489 42.059 -0.213 0.000 0.901 62 L HN -0.019 nan 8.230 nan 0.000 0.433 63 P HA -0.209 nan 4.420 nan 0.000 0.216 63 P C 1.186 178.448 177.300 -0.064 0.000 1.150 63 P CA 1.408 64.304 63.100 -0.341 0.000 0.843 63 P CB -0.160 31.133 31.700 -0.679 0.000 0.787 64 R N -1.521 119.035 120.500 0.093 0.000 2.189 64 R HA -0.006 4.337 4.340 0.005 0.000 0.218 64 R C 1.506 177.829 176.300 0.039 0.000 1.074 64 R CA 1.245 57.409 56.100 0.107 0.000 0.991 64 R CB -1.309 28.982 30.300 -0.015 0.000 0.883 64 R HN 0.163 nan 8.270 nan 0.000 0.457 65 F N 0.144 120.317 119.950 0.372 0.000 2.512 65 F HA 0.263 4.793 4.527 0.004 0.000 0.296 65 F C 0.562 176.511 175.800 0.247 0.000 1.110 65 F CA 0.007 58.194 58.000 0.311 0.000 1.446 65 F CB 0.059 39.209 39.000 0.251 0.000 1.092 65 F HN -0.170 nan 8.300 nan 0.000 0.554 66 F N 0.473 120.698 119.950 0.457 0.000 2.399 66 F HA 0.409 4.940 4.527 0.006 0.000 0.328 66 F C -2.021 174.025 175.800 0.410 0.000 1.084 66 F CA -2.839 55.407 58.000 0.409 0.000 1.053 66 F CB 0.417 39.671 39.000 0.424 0.000 1.209 66 F HN -0.396 nan 8.300 nan 0.000 0.502 67 P HA 0.015 nan 4.420 nan 0.000 0.269 67 P C -0.983 176.415 177.300 0.162 0.000 1.209 67 P CA -0.158 63.066 63.100 0.206 0.000 0.776 67 P CB 0.351 32.106 31.700 0.092 0.000 0.876 68 E N 1.443 121.627 120.200 -0.027 0.000 2.534 68 E HA 0.132 4.485 4.350 0.005 0.000 0.264 68 E C 1.207 177.627 176.600 -0.300 0.000 0.981 68 E CA 0.910 57.097 56.400 -0.356 0.000 0.948 68 E CB -0.336 29.228 29.700 -0.227 0.000 0.934 68 E HN 0.810 nan 8.360 nan 0.000 0.459 69 G N 2.749 111.282 108.800 -0.444 0.000 2.195 69 G HA2 -0.276 3.687 3.960 0.005 0.000 0.246 69 G HA3 -0.276 3.687 3.960 0.005 0.000 0.246 69 G C 0.502 175.282 174.900 -0.200 0.000 0.984 69 G CA 0.182 45.136 45.100 -0.244 0.000 0.633 69 G HN 0.539 nan 8.290 nan 0.000 0.525 70 T N 0.896 115.336 114.554 -0.189 0.000 2.946 70 T HA 0.416 4.769 4.350 0.005 0.000 0.311 70 T C 0.458 174.886 174.700 -0.453 0.000 1.063 70 T CA 0.556 62.508 62.100 -0.247 0.000 1.139 70 T CB 1.859 70.617 68.868 -0.184 0.000 0.994 70 T HN 0.546 nan 8.240 nan 0.000 0.547 71 V N 4.221 123.809 119.914 -0.543 0.000 2.417 71 V HA 0.436 4.559 4.120 0.005 0.000 0.291 71 V C -0.664 175.021 176.094 -0.683 0.000 1.024 71 V CA -0.791 61.221 62.300 -0.480 0.000 0.861 71 V CB 1.147 32.829 31.823 -0.235 0.000 0.985 71 V HN 0.721 nan 8.190 nan 0.000 0.436 72 F N 3.262 123.009 119.950 -0.338 0.000 2.334 72 F HA 0.642 5.172 4.527 0.004 0.000 0.367 72 F C 0.709 176.428 175.800 -0.135 0.000 1.115 72 F CA -0.591 57.184 58.000 -0.374 0.000 1.116 72 F CB 1.255 39.736 39.000 -0.864 0.000 1.230 72 F HN 0.521 nan 8.300 nan 0.000 0.484 73 A N 2.840 125.725 122.820 0.109 0.000 2.391 73 A HA 0.574 4.897 4.320 0.005 0.000 0.316 73 A C 0.093 177.898 177.584 0.367 0.000 1.381 73 A CA -0.369 51.772 52.037 0.172 0.000 0.998 73 A CB -0.445 18.553 19.000 -0.004 0.000 1.147 73 A HN 0.686 nan 8.150 nan 0.000 0.545 74 T N -0.379 114.375 114.554 0.332 0.000 2.840 74 T HA 0.687 5.040 4.350 0.005 0.000 0.287 74 T C -0.546 174.330 174.700 0.294 0.000 0.991 74 T CA -0.471 61.823 62.100 0.323 0.000 0.964 74 T CB 1.506 70.567 68.868 0.322 0.000 0.954 74 T HN 0.852 nan 8.240 nan 0.000 0.438 75 T N 1.517 116.246 114.554 0.292 0.000 3.395 75 T HA 0.577 4.930 4.350 0.005 0.000 0.330 75 T C -1.260 173.595 174.700 0.258 0.000 1.076 75 T CA -0.354 61.926 62.100 0.301 0.000 1.070 75 T CB 1.749 70.876 68.868 0.431 0.000 1.119 75 T HN 1.005 nan 8.240 nan 0.000 0.462 76 T N 4.061 118.745 114.554 0.217 0.000 2.881 76 T HA 0.602 4.955 4.350 0.005 0.000 0.290 76 T C -1.545 173.311 174.700 0.261 0.000 1.000 76 T CA -0.402 61.840 62.100 0.237 0.000 0.978 76 T CB 1.238 70.208 68.868 0.169 0.000 0.997 76 T HN 0.680 nan 8.240 nan 0.000 0.443 77 Y N 5.692 126.149 120.300 0.262 0.000 2.470 77 Y HA 0.313 4.865 4.550 0.005 0.000 0.352 77 Y C -1.824 174.209 175.900 0.223 0.000 0.967 77 Y CA -2.144 56.106 58.100 0.250 0.000 1.121 77 Y CB 1.322 39.954 38.460 0.287 0.000 1.149 77 Y HN 0.585 nan 8.280 nan 0.000 0.641 78 P HA -0.260 nan 4.420 nan 0.000 0.217 78 P C 1.244 178.624 177.300 0.133 0.000 1.151 78 P CA 1.859 65.067 63.100 0.180 0.000 0.849 78 P CB 0.239 31.981 31.700 0.070 0.000 0.787 79 A N -1.234 121.718 122.820 0.219 0.000 2.252 79 A HA 0.017 4.340 4.320 0.005 0.000 0.207 79 A C 1.119 178.811 177.584 0.181 0.000 1.194 79 A CA 0.387 52.547 52.037 0.205 0.000 0.809 79 A CB -1.510 17.630 19.000 0.234 0.000 0.814 79 A HN 0.197 nan 8.150 nan 0.000 0.482 80 T N -0.709 113.920 114.554 0.124 0.000 2.933 80 T HA 0.351 4.704 4.350 0.005 0.000 0.306 80 T C 1.467 175.706 174.700 -0.769 0.000 1.045 80 T CA 1.548 63.385 62.100 -0.439 0.000 1.143 80 T CB 0.095 68.843 68.868 -0.200 0.000 1.003 80 T HN 1.649 nan 8.240 nan 0.000 0.540 81 G N 3.115 110.854 108.800 -1.770 0.000 2.199 81 G HA2 -0.262 3.701 3.960 0.005 0.000 0.254 81 G HA3 -0.262 3.701 3.960 0.005 0.000 0.254 81 G C 0.406 175.114 174.900 -0.321 0.000 0.982 81 G CA 0.840 45.440 45.100 -0.834 0.000 0.632 81 G HN 1.353 nan 8.290 nan 0.000 0.529 82 T N -2.530 111.908 114.554 -0.193 0.000 2.852 82 T HA 0.578 4.931 4.350 0.005 0.000 0.281 82 T C 1.848 176.677 174.700 0.214 0.000 0.993 82 T CA 1.100 63.232 62.100 0.053 0.000 0.933 82 T CB 1.025 69.937 68.868 0.073 0.000 1.187 82 T HN 0.860 nan 8.240 nan 0.000 0.559 83 T N -2.339 112.310 114.554 0.158 0.000 2.995 83 T HA 0.044 4.397 4.350 0.005 0.000 0.269 83 T C 1.223 176.029 174.700 0.177 0.000 1.091 83 T CA 0.841 63.031 62.100 0.151 0.000 1.128 83 T CB -0.891 68.033 68.868 0.093 0.000 0.891 83 T HN 0.774 nan 8.240 nan 0.000 0.492 84 T N 2.495 117.179 114.554 0.216 0.000 2.934 84 T HA 0.127 4.480 4.350 0.005 0.000 0.321 84 T C -0.107 174.738 174.700 0.240 0.000 1.080 84 T CA 0.043 62.278 62.100 0.225 0.000 1.132 84 T CB 0.026 69.056 68.868 0.270 0.000 1.039 84 T HN 0.268 nan 8.240 nan 0.000 0.543 85 R N 2.991 123.589 120.500 0.163 0.000 2.744 85 R HA 0.431 4.774 4.340 0.005 0.000 0.279 85 R C -0.154 176.226 176.300 0.134 0.000 0.977 85 R CA -0.739 55.430 56.100 0.114 0.000 0.906 85 R CB 1.911 32.239 30.300 0.047 0.000 1.197 85 R HN 0.662 nan 8.270 nan 0.000 0.463 86 S N 0.342 116.129 115.700 0.145 0.000 2.584 86 S HA 0.149 4.622 4.470 0.005 0.000 0.270 86 S C 0.050 174.694 174.600 0.075 0.000 1.346 86 S CA -0.583 57.701 58.200 0.140 0.000 1.018 86 S CB 1.136 64.436 63.200 0.166 0.000 0.899 86 S HN 0.377 nan 8.310 nan 0.000 0.542 87 V N 1.086 121.032 119.914 0.054 0.000 2.547 87 V HA 0.784 4.907 4.120 0.005 0.000 0.299 87 V C -0.410 175.727 176.094 0.070 0.000 1.040 87 V CA -0.647 61.674 62.300 0.035 0.000 0.913 87 V CB 1.226 33.031 31.823 -0.030 0.000 0.992 87 V HN 0.976 nan 8.190 nan 0.000 0.449 88 A N 6.602 129.484 122.820 0.103 0.000 2.310 88 A HA 0.773 5.096 4.320 0.005 0.000 0.304 88 A C -0.728 176.956 177.584 0.166 0.000 1.231 88 A CA -0.364 51.763 52.037 0.149 0.000 0.799 88 A CB 1.231 20.329 19.000 0.164 0.000 1.162 88 A HN 1.599 nan 8.150 nan 0.000 0.486 89 V N 0.243 120.243 119.914 0.143 0.000 2.715 89 V HA 0.678 4.801 4.120 0.005 0.000 0.310 89 V C 0.073 176.308 176.094 0.235 0.000 1.054 89 V CA -1.101 61.272 62.300 0.123 0.000 0.928 89 V CB 1.641 33.447 31.823 -0.029 0.000 1.007 89 V HN 0.858 nan 8.190 nan 0.000 0.437 90 R N 3.408 124.059 120.500 0.252 0.000 2.207 90 R HA 0.569 4.912 4.340 0.005 0.000 0.334 90 R C -0.144 176.331 176.300 0.290 0.000 1.013 90 R CA -0.600 55.663 56.100 0.271 0.000 0.858 90 R CB 1.086 31.525 30.300 0.232 0.000 1.094 90 R HN 0.958 nan 8.270 nan 0.000 0.457 91 I N 0.886 121.651 120.570 0.324 0.000 2.823 91 I HA 0.164 4.337 4.170 0.005 0.000 0.290 91 I C 0.998 177.279 176.117 0.274 0.000 1.091 91 I CA -0.501 60.976 61.300 0.294 0.000 1.365 91 I CB 1.075 39.228 38.000 0.254 0.000 1.427 91 I HN 0.560 nan 8.210 nan 0.000 0.583 92 K N 2.531 123.077 120.400 0.244 0.000 2.035 92 K HA 0.098 4.421 4.320 0.005 0.000 0.213 92 K C 0.474 177.220 176.600 0.243 0.000 1.027 92 K CA 0.463 56.871 56.287 0.202 0.000 0.950 92 K CB 0.039 32.617 32.500 0.131 0.000 0.790 92 K HN 0.720 nan 8.250 nan 0.000 0.448 93 Q N -0.347 119.600 119.800 0.246 0.000 2.299 93 Q HA 0.202 4.545 4.340 0.005 0.000 0.246 93 Q C 0.472 176.710 176.000 0.396 0.000 0.935 93 Q CA -0.221 55.752 55.803 0.283 0.000 0.887 93 Q CB 1.641 30.490 28.738 0.185 0.000 1.223 93 Q HN 0.454 nan 8.270 nan 0.000 0.439 94 A N 2.694 125.773 122.820 0.432 0.000 2.014 94 A HA 0.259 4.582 4.320 0.005 0.000 0.218 94 A C 0.661 178.452 177.584 0.344 0.000 1.163 94 A CA 0.814 53.101 52.037 0.416 0.000 0.652 94 A CB -0.440 18.938 19.000 0.630 0.000 0.808 94 A HN 1.124 nan 8.150 nan 0.000 0.449 95 A N -0.499 122.395 122.820 0.125 0.000 2.012 95 A HA -0.083 4.240 4.320 0.005 0.000 0.504 95 A C 0.004 177.387 177.584 -0.335 0.000 0.596 95 A CA 0.520 52.476 52.037 -0.135 0.000 0.413 95 A CB -1.844 17.044 19.000 -0.186 0.000 2.918 95 A HN 0.547 nan 8.150 nan 0.000 0.406 96 K N 0.718 120.738 120.400 -0.633 0.000 2.559 96 K HA 0.297 4.620 4.320 0.005 0.000 0.279 96 K C 0.956 177.380 176.600 -0.293 0.000 0.967 96 K CA 1.136 57.065 56.287 -0.596 0.000 1.000 96 K CB 0.451 32.577 32.500 -0.624 0.000 0.890 96 K HN 1.329 nan 8.250 nan 0.000 0.501 97 G N -0.659 108.022 108.800 -0.199 0.000 2.788 97 G HA2 0.687 4.650 3.960 0.005 0.000 0.293 97 G HA3 0.687 4.650 3.960 0.005 0.000 0.293 97 G C -0.527 174.352 174.900 -0.036 0.000 1.392 97 G CA -0.241 44.812 45.100 -0.079 0.000 0.810 97 G HN 0.835 nan 8.290 nan 0.000 0.508 98 G N -2.044 106.765 108.800 0.015 0.000 2.592 98 G HA2 0.397 4.360 3.960 0.005 0.000 0.684 98 G HA3 0.397 4.360 3.960 0.005 0.000 0.684 98 G C 0.995 175.886 174.900 -0.014 0.000 1.291 98 G CA 0.555 45.670 45.100 0.025 0.000 0.891 98 G HN 1.984 nan 8.290 nan 0.000 0.544 99 A N -0.730 122.087 122.820 -0.006 0.000 2.125 99 A HA 0.144 4.467 4.320 0.005 0.000 0.219 99 A C 2.187 179.766 177.584 -0.008 0.000 1.156 99 A CA 2.470 54.502 52.037 -0.008 0.000 0.671 99 A CB -0.171 18.851 19.000 0.036 0.000 0.794 99 A HN 0.732 nan 8.150 nan 0.000 0.459 100 R N -2.143 118.342 120.500 -0.024 0.000 2.568 100 R HA 0.218 4.561 4.340 0.005 0.000 0.254 100 R C 0.260 176.523 176.300 -0.062 0.000 0.925 100 R CA 0.902 56.983 56.100 -0.031 0.000 1.025 100 R CB 0.567 30.858 30.300 -0.015 0.000 1.428 100 R HN 0.889 nan 8.270 nan 0.000 0.573 101 G N 3.004 111.761 108.800 -0.072 0.000 2.858 101 G HA2 -0.201 3.762 3.960 0.005 0.000 0.266 101 G HA3 -0.201 3.762 3.960 0.005 0.000 0.266 101 G C -0.658 174.157 174.900 -0.142 0.000 1.023 101 G CA 0.290 45.324 45.100 -0.110 0.000 1.172 101 G HN 0.395 nan 8.290 nan 0.000 0.523 102 Q N 0.100 119.804 119.800 -0.161 0.000 2.553 102 Q HA 0.721 5.064 4.340 0.005 0.000 0.293 102 Q C -0.551 175.314 176.000 -0.225 0.000 1.038 102 Q CA -1.526 54.183 55.803 -0.158 0.000 0.777 102 Q CB 1.577 30.279 28.738 -0.059 0.000 1.487 102 Q HN 0.401 nan 8.270 nan 0.000 0.426 103 W N 0.678 121.930 121.300 -0.080 0.000 2.202 103 W HA 0.543 5.205 4.660 0.004 0.000 0.332 103 W C 0.371 176.775 176.519 -0.192 0.000 1.263 103 W CA -0.203 57.072 57.345 -0.117 0.000 1.223 103 W CB 0.968 30.379 29.460 -0.082 0.000 1.128 103 W HN 0.724 nan 8.180 nan 0.000 0.573 104 A N 2.580 125.405 122.820 0.008 0.000 2.407 104 A HA 0.750 5.072 4.320 0.005 0.000 0.248 104 A C 0.529 177.972 177.584 -0.235 0.000 1.082 104 A CA 0.655 52.594 52.037 -0.164 0.000 0.785 104 A CB -0.037 18.628 19.000 -0.559 0.000 1.020 104 A HN 1.331 nan 8.150 nan 0.000 0.489 105 G N -0.046 108.595 108.800 -0.265 0.000 2.371 105 G HA2 0.420 4.383 3.960 0.005 0.000 0.663 105 G HA3 0.420 4.383 3.960 0.005 0.000 0.663 105 G C -0.140 174.437 174.900 -0.538 0.000 1.311 105 G CA -0.193 44.495 45.100 -0.686 0.000 0.985 105 G HN 1.948 nan 8.290 nan 0.000 0.566 106 S N -0.055 115.365 115.700 -0.466 0.000 2.596 106 S HA 0.671 5.144 4.470 0.005 0.000 0.260 106 S C 1.835 176.314 174.600 -0.202 0.000 1.336 106 S CA 0.929 59.036 58.200 -0.155 0.000 0.993 106 S CB 0.880 64.130 63.200 0.083 0.000 0.923 106 S HN 2.830 nan 8.310 nan 0.000 0.567 107 G N 1.342 110.102 108.800 -0.066 0.000 2.652 107 G HA2 -0.211 3.752 3.960 0.005 0.000 0.318 107 G HA3 -0.211 3.752 3.960 0.005 0.000 0.318 107 G C 0.961 175.816 174.900 -0.076 0.000 1.295 107 G CA 0.892 45.965 45.100 -0.045 0.000 0.999 107 G HN 1.918 nan 8.290 nan 0.000 0.548 108 A N 0.738 123.524 122.820 -0.056 0.000 2.235 108 A HA 0.575 4.898 4.320 0.005 0.000 0.208 108 A C 2.051 179.597 177.584 -0.063 0.000 1.172 108 A CA 1.746 53.764 52.037 -0.031 0.000 0.786 108 A CB -1.058 17.948 19.000 0.010 0.000 0.804 108 A HN 2.893 nan 8.150 nan 0.000 0.479 109 G N -1.661 106.991 108.800 -0.247 0.000 2.756 109 G HA2 -0.001 3.962 3.960 0.005 0.000 0.678 109 G HA3 -0.001 3.962 3.960 0.005 0.000 0.678 109 G C -0.641 174.004 174.900 -0.426 0.000 1.349 109 G CA -0.487 44.359 45.100 -0.423 0.000 0.847 109 G HN 0.532 nan 8.290 nan 0.000 0.548 110 F N 1.169 121.119 119.950 0.000 0.000 2.361 110 F HA 0.451 4.980 4.527 0.003 0.000 0.364 110 F C 0.884 176.419 175.800 -0.442 0.000 1.117 110 F CA -1.133 56.779 58.000 -0.147 0.000 1.071 110 F CB 1.399 40.363 39.000 -0.060 0.000 1.188 110 F HN 0.416 nan 8.300 nan 0.000 0.464 111 E N 3.972 123.759 120.200 -0.687 0.000 2.414 111 E HA 0.163 4.516 4.350 0.005 0.000 0.263 111 E C -0.077 175.967 176.600 -0.927 0.000 1.000 111 E CA -0.085 55.347 56.400 -1.612 0.000 0.914 111 E CB 0.833 29.945 29.700 -0.979 0.000 0.948 111 E HN 0.400 nan 8.360 nan 0.000 0.444 112 R N 1.203 121.069 120.500 -1.056 0.000 2.439 112 R HA 0.378 4.721 4.340 0.005 0.000 0.310 112 R C -0.358 175.955 176.300 0.023 0.000 0.955 112 R CA -0.769 55.231 56.100 -0.166 0.000 0.853 112 R CB 1.607 32.078 30.300 0.284 0.000 1.171 112 R HN 0.523 nan 8.270 nan 0.000 0.449 113 A N 3.393 126.224 122.820 0.019 0.000 2.555 113 A HA 0.022 4.345 4.320 0.005 0.000 0.233 113 A C 0.582 178.263 177.584 0.162 0.000 1.060 113 A CA 0.039 52.117 52.037 0.070 0.000 0.759 113 A CB 0.195 19.206 19.000 0.017 0.000 0.995 113 A HN 0.631 nan 8.150 nan 0.000 0.506 114 E N 0.662 120.961 120.200 0.165 0.000 2.435 114 E HA 0.292 4.645 4.350 0.005 0.000 0.256 114 E C 1.127 177.820 176.600 0.155 0.000 1.245 114 E CA 0.660 57.175 56.400 0.191 0.000 0.989 114 E CB -0.030 29.759 29.700 0.149 0.000 0.983 114 E HN 1.590 nan 8.360 nan 0.000 0.480 115 G N 0.696 109.603 108.800 0.178 0.000 2.258 115 G HA2 -0.313 3.650 3.960 0.005 0.000 0.274 115 G HA3 -0.313 3.650 3.960 0.005 0.000 0.274 115 G C 0.504 175.463 174.900 0.098 0.000 1.021 115 G CA 0.807 45.994 45.100 0.145 0.000 0.798 115 G HN 0.328 nan 8.290 nan 0.000 0.507 116 S N -1.318 114.433 115.700 0.086 0.000 2.578 116 S HA 0.471 4.944 4.470 0.005 0.000 0.231 116 S C -0.009 174.306 174.600 -0.474 0.000 0.994 116 S CA -0.077 57.999 58.200 -0.208 0.000 0.956 116 S CB 0.408 63.385 63.200 -0.371 0.000 0.870 116 S HN 0.553 nan 8.310 nan 0.000 0.494 117 Y N 0.250 120.639 120.300 0.148 0.000 2.534 117 Y HA 0.632 5.184 4.550 0.004 0.000 0.345 117 Y C -0.491 175.516 175.900 0.179 0.000 1.031 117 Y CA -1.276 56.910 58.100 0.142 0.000 1.022 117 Y CB 1.234 39.872 38.460 0.296 0.000 1.292 117 Y HN -0.055 nan 8.280 nan 0.000 0.459 118 I N 2.274 122.994 120.570 0.251 0.000 2.474 118 I HA 0.384 4.557 4.170 0.005 0.000 0.294 118 I C -1.303 174.936 176.117 0.204 0.000 1.005 118 I CA -0.916 60.527 61.300 0.237 0.000 1.113 118 I CB 1.678 39.758 38.000 0.133 0.000 1.289 118 I HN 0.525 nan 8.210 nan 0.000 0.436 119 Y N 5.666 126.094 120.300 0.214 0.000 2.387 119 Y HA 0.630 5.183 4.550 0.005 0.000 0.336 119 Y C -0.217 175.763 175.900 0.132 0.000 1.067 119 Y CA -0.656 57.566 58.100 0.204 0.000 1.114 119 Y CB 2.176 40.719 38.460 0.139 0.000 1.208 119 Y HN 0.404 nan 8.280 nan 0.000 0.458 120 I N 2.874 123.593 120.570 0.249 0.000 2.466 120 I HA 0.876 5.049 4.170 0.005 0.000 0.289 120 I C -1.368 174.866 176.117 0.196 0.000 1.026 120 I CA -0.292 61.115 61.300 0.178 0.000 1.078 120 I CB 0.887 38.951 38.000 0.107 0.000 1.249 120 I HN 0.686 nan 8.210 nan 0.000 0.429 121 A N 7.650 130.569 122.820 0.165 0.000 2.612 121 A HA 0.804 5.127 4.320 0.005 0.000 0.293 121 A C -3.008 174.619 177.584 0.073 0.000 1.075 121 A CA -1.319 50.808 52.037 0.149 0.000 0.680 121 A CB 1.482 20.561 19.000 0.132 0.000 1.279 121 A HN 0.436 nan 8.150 nan 0.000 0.411 122 P HA -0.015 nan 4.420 nan 0.000 0.265 122 P C -0.422 176.767 177.300 -0.186 0.000 1.187 122 P CA 0.199 63.028 63.100 -0.451 0.000 0.766 122 P CB 0.361 31.448 31.700 -1.022 0.000 0.820 123 N N 2.978 121.610 118.700 -0.113 0.000 3.243 123 N HA -0.053 4.690 4.740 0.005 0.000 0.310 123 N C 0.561 176.037 175.510 -0.056 0.000 1.313 123 N CA -0.056 52.959 53.050 -0.058 0.000 1.204 123 N CB -1.093 37.383 38.487 -0.019 0.000 1.483 123 N HN 0.306 nan 8.380 nan 0.000 0.553 124 N N -0.680 117.976 118.700 -0.073 0.000 2.171 124 N HA 0.168 4.911 4.740 0.005 0.000 0.212 124 N C 0.940 176.476 175.510 0.043 0.000 1.184 124 N CA 0.458 53.492 53.050 -0.026 0.000 0.888 124 N CB 0.286 38.736 38.487 -0.062 0.000 1.038 124 N HN 0.150 nan 8.380 nan 0.000 0.517 125 G N 0.421 109.245 108.800 0.039 0.000 2.192 125 G HA2 -0.244 3.719 3.960 0.005 0.000 0.193 125 G HA3 -0.244 3.719 3.960 0.005 0.000 0.193 125 G C 0.553 175.552 174.900 0.166 0.000 0.999 125 G CA 0.173 45.329 45.100 0.093 0.000 0.659 125 G HN 0.274 nan 8.290 nan 0.000 0.503 126 L N 0.751 122.046 121.223 0.120 0.000 2.187 126 L HA 0.229 4.572 4.340 0.005 0.000 0.213 126 L C 2.180 179.105 176.870 0.091 0.000 1.100 126 L CA 2.098 57.024 54.840 0.144 0.000 0.765 126 L CB -0.213 41.904 42.059 0.096 0.000 0.904 126 L HN 0.408 nan 8.230 nan 0.000 0.437 127 L N -1.323 119.892 121.223 -0.013 0.000 2.629 127 L HA 0.011 4.354 4.340 0.005 0.000 0.230 127 L C 1.822 178.580 176.870 -0.186 0.000 1.151 127 L CA 0.036 54.803 54.840 -0.120 0.000 0.924 127 L CB -0.732 41.239 42.059 -0.147 0.000 1.137 127 L HN 0.210 nan 8.230 nan 0.000 0.457 128 T N -0.369 114.043 114.554 -0.238 0.000 2.595 128 T HA -0.213 4.140 4.350 0.005 0.000 0.264 128 T C 2.043 176.554 174.700 -0.316 0.000 1.058 128 T CA 2.364 64.199 62.100 -0.443 0.000 1.166 128 T CB -0.236 67.949 68.868 -1.137 0.000 0.863 128 T HN 0.545 nan 8.240 nan 0.000 0.415 129 T N 0.621 115.034 114.554 -0.236 0.000 2.951 129 T HA -0.019 4.334 4.350 0.005 0.000 0.268 129 T C 2.040 176.673 174.700 -0.111 0.000 1.073 129 T CA 0.769 62.787 62.100 -0.137 0.000 1.134 129 T CB -0.877 67.972 68.868 -0.032 0.000 0.884 129 T HN 0.150 nan 8.240 nan 0.000 0.479 130 V N 2.046 121.888 119.914 -0.120 0.000 2.252 130 V HA -0.144 3.978 4.120 0.005 0.000 0.249 130 V C 2.783 178.860 176.094 -0.029 0.000 1.056 130 V CA 1.954 64.197 62.300 -0.095 0.000 1.022 130 V CB -0.724 30.800 31.823 -0.498 0.000 0.641 130 V HN 0.508 nan 8.190 nan 0.000 0.445 131 L N -0.417 120.746 121.223 -0.100 0.000 2.201 131 L HA -0.176 4.167 4.340 0.005 0.000 0.212 131 L C 2.497 179.374 176.870 0.013 0.000 1.105 131 L CA 1.754 56.590 54.840 -0.007 0.000 0.775 131 L CB -0.579 41.452 42.059 -0.047 0.000 0.913 131 L HN 0.464 nan 8.230 nan 0.000 0.440 132 E N 0.701 120.861 120.200 -0.066 0.000 2.047 132 E HA -0.211 4.142 4.350 0.005 0.000 0.191 132 E C 1.982 178.520 176.600 -0.104 0.000 0.987 132 E CA 1.193 57.543 56.400 -0.083 0.000 0.799 132 E CB 0.155 29.783 29.700 -0.121 0.000 0.752 132 E HN 0.459 nan 8.360 nan 0.000 0.449 133 E N -1.172 118.926 120.200 -0.169 0.000 2.230 133 E HA -0.074 4.279 4.350 0.005 0.000 0.192 133 E C 1.649 178.031 176.600 -0.363 0.000 0.987 133 E CA 0.530 56.744 56.400 -0.311 0.000 0.841 133 E CB 0.227 29.654 29.700 -0.455 0.000 0.783 133 E HN 0.426 nan 8.360 nan 0.000 0.481 134 H N -0.899 118.149 119.070 -0.036 0.000 2.885 134 H HA 0.204 4.762 4.556 0.005 0.000 0.260 134 H C 1.059 176.414 175.328 0.045 0.000 0.985 134 H CA 0.718 56.771 56.048 0.008 0.000 1.210 134 H CB 1.036 30.808 29.762 0.015 0.000 1.466 134 H HN 0.151 nan 8.280 nan 0.000 0.493 135 G N 1.409 110.298 108.800 0.149 0.000 2.915 135 G HA2 -0.245 3.718 3.960 0.005 0.000 0.337 135 G HA3 -0.245 3.718 3.960 0.005 0.000 0.337 135 G C -0.721 174.326 174.900 0.245 0.000 1.477 135 G CA 0.074 45.258 45.100 0.139 0.000 0.916 135 G HN 0.559 nan 8.290 nan 0.000 0.550 136 Y N -2.493 117.831 120.300 0.040 0.000 2.544 136 Y HA 0.732 5.285 4.550 0.005 0.000 0.342 136 Y C 0.664 176.587 175.900 0.039 0.000 1.062 136 Y CA -1.291 56.838 58.100 0.049 0.000 1.023 136 Y CB 0.917 39.392 38.460 0.024 0.000 1.308 136 Y HN 0.435 nan 8.280 nan 0.000 0.457 137 L N 1.456 122.770 121.223 0.152 0.000 2.202 137 L HA 0.204 4.547 4.340 0.005 0.000 0.205 137 L C 0.105 177.034 176.870 0.098 0.000 1.083 137 L CA 0.900 55.781 54.840 0.068 0.000 0.790 137 L CB 0.074 42.198 42.059 0.108 0.000 0.942 137 L HN 0.855 nan 8.230 nan 0.000 0.452 138 E N -0.639 119.702 120.200 0.235 0.000 2.375 138 E HA 0.686 5.039 4.350 0.005 0.000 0.280 138 E C -1.509 175.115 176.600 0.041 0.000 0.972 138 E CA -0.947 55.518 56.400 0.107 0.000 0.782 138 E CB 2.159 31.938 29.700 0.132 0.000 1.229 138 E HN -0.081 nan 8.360 nan 0.000 0.439 139 A N 1.984 124.608 122.820 -0.327 0.000 2.422 139 A HA 0.727 5.050 4.320 0.005 0.000 0.302 139 A C -1.992 175.223 177.584 -0.614 0.000 1.041 139 A CA -0.642 51.190 52.037 -0.341 0.000 0.708 139 A CB 1.033 19.842 19.000 -0.319 0.000 1.257 139 A HN 0.532 nan 8.150 nan 0.000 0.414 140 Y N -0.032 120.276 120.300 0.013 0.000 2.470 140 Y HA 0.456 5.009 4.550 0.005 0.000 0.341 140 Y C 0.113 176.016 175.900 0.005 0.000 1.021 140 Y CA -0.676 57.435 58.100 0.019 0.000 1.025 140 Y CB 1.973 40.457 38.460 0.040 0.000 1.266 140 Y HN 0.836 nan 8.280 nan 0.000 0.448 141 E N 1.966 122.263 120.200 0.162 0.000 2.299 141 E HA 0.277 4.630 4.350 0.005 0.000 0.272 141 E C -1.093 175.559 176.600 0.086 0.000 1.043 141 E CA -0.234 56.221 56.400 0.092 0.000 0.895 141 E CB 0.631 30.372 29.700 0.068 0.000 1.011 141 E HN 0.478 nan 8.360 nan 0.000 0.432 142 V N 6.237 126.181 119.914 0.050 0.000 2.287 142 V HA 0.037 4.160 4.120 0.005 0.000 0.246 142 V C 1.087 177.157 176.094 -0.040 0.000 1.165 142 V CA 0.761 63.060 62.300 -0.001 0.000 1.088 142 V CB -0.211 31.603 31.823 -0.014 0.000 1.242 142 V HN 0.933 nan 8.190 nan 0.000 0.497 143 T N -0.986 113.547 114.554 -0.035 0.000 2.959 143 T HA 0.102 4.455 4.350 0.005 0.000 0.254 143 T C 1.036 175.693 174.700 -0.073 0.000 1.003 143 T CA 0.288 62.360 62.100 -0.047 0.000 0.950 143 T CB 0.347 69.208 68.868 -0.011 0.000 1.090 143 T HN 0.448 nan 8.240 nan 0.000 0.503 144 S N 3.059 118.707 115.700 -0.086 0.000 2.549 144 S HA 0.201 4.674 4.470 0.005 0.000 0.286 144 S C -1.654 172.853 174.600 -0.155 0.000 1.314 144 S CA -1.121 57.022 58.200 -0.095 0.000 1.062 144 S CB 0.878 64.031 63.200 -0.079 0.000 0.865 144 S HN 0.089 nan 8.310 nan 0.000 0.498 145 P HA 0.048 nan 4.420 nan 0.000 0.230 145 P C 0.648 177.846 177.300 -0.170 0.000 1.158 145 P CA 0.750 63.779 63.100 -0.120 0.000 0.769 145 P CB 0.142 31.805 31.700 -0.063 0.000 0.807 146 K N -0.439 119.837 120.400 -0.206 0.000 2.432 146 K HA -0.005 4.318 4.320 0.005 0.000 0.196 146 K C 1.341 177.511 176.600 -0.717 0.000 1.038 146 K CA 0.913 57.033 56.287 -0.278 0.000 0.986 146 K CB 0.028 32.475 32.500 -0.087 0.000 0.782 146 K HN 0.115 nan 8.250 nan 0.000 0.485 147 V N -2.420 117.003 119.914 -0.817 0.000 3.392 147 V HA 0.333 4.456 4.120 0.005 0.000 0.285 147 V C 0.050 175.765 176.094 -0.631 0.000 1.582 147 V CA -0.639 60.914 62.300 -1.244 0.000 1.034 147 V CB -0.336 30.812 31.823 -1.125 0.000 0.846 147 V HN 0.090 nan 8.190 nan 0.000 0.431 148 I N -2.562 117.771 120.570 -0.395 0.000 2.892 148 I HA 0.835 5.008 4.170 0.005 0.000 0.306 148 I C -2.918 173.086 176.117 -0.189 0.000 1.078 148 I CA -2.776 58.367 61.300 -0.260 0.000 1.032 148 I CB 1.789 39.645 38.000 -0.239 0.000 1.229 148 I HN -0.192 nan 8.210 nan 0.000 0.435 149 P HA 0.106 nan 4.420 nan 0.000 0.268 149 P C -0.147 177.108 177.300 -0.076 0.000 1.208 149 P CA 0.063 63.108 63.100 -0.091 0.000 0.777 149 P CB 0.558 32.217 31.700 -0.068 0.000 0.875 150 E N 0.414 120.584 120.200 -0.049 0.000 2.208 150 E HA -0.151 4.202 4.350 0.005 0.000 0.193 150 E C 0.343 176.935 176.600 -0.013 0.000 0.988 150 E CA 0.993 57.373 56.400 -0.032 0.000 0.828 150 E CB 0.094 29.781 29.700 -0.022 0.000 0.763 150 E HN 0.409 nan 8.360 nan 0.000 0.478 151 Q N 0.767 120.563 119.800 -0.006 0.000 2.788 151 Q HA 0.161 4.504 4.340 0.005 0.000 0.261 151 Q C -2.512 173.505 176.000 0.029 0.000 1.029 151 Q CA -1.889 53.923 55.803 0.015 0.000 0.848 151 Q CB 1.243 29.991 28.738 0.017 0.000 1.185 151 Q HN 0.005 nan 8.270 nan 0.000 0.482 152 P HA -0.016 nan 4.420 nan 0.000 0.268 152 P C -0.311 177.074 177.300 0.142 0.000 1.205 152 P CA -0.254 62.891 63.100 0.076 0.000 0.771 152 P CB 0.920 32.669 31.700 0.082 0.000 0.858 153 E N 5.020 125.303 120.200 0.138 0.000 2.406 153 E HA 0.007 4.360 4.350 0.005 0.000 0.258 153 E C -1.567 175.128 176.600 0.158 0.000 1.043 153 E CA -1.332 55.156 56.400 0.146 0.000 0.929 153 E CB -0.047 29.762 29.700 0.181 0.000 0.969 153 E HN 0.268 nan 8.360 nan 0.000 0.462 154 P HA -0.244 nan 4.420 nan 0.000 0.218 154 P C 0.937 178.145 177.300 -0.152 0.000 1.154 154 P CA 2.312 65.380 63.100 -0.053 0.000 0.872 154 P CB 0.072 31.749 31.700 -0.039 0.000 0.790 155 T N -6.356 108.183 114.554 -0.025 0.000 3.057 155 T HA 0.063 4.416 4.350 0.005 0.000 0.254 155 T C 0.659 175.413 174.700 0.089 0.000 1.094 155 T CA 0.133 62.217 62.100 -0.028 0.000 1.088 155 T CB -0.482 68.369 68.868 -0.029 0.000 0.934 155 T HN -0.143 nan 8.240 nan 0.000 0.497 156 F N 1.879 121.839 119.950 0.016 0.000 2.798 156 F HA 0.475 5.005 4.527 0.005 0.000 0.333 156 F C 0.138 176.009 175.800 0.118 0.000 1.324 156 F CA -2.951 55.090 58.000 0.068 0.000 1.183 156 F CB -0.386 38.651 39.000 0.063 0.000 1.132 156 F HN 0.012 nan 8.300 nan 0.000 0.521 157 Y N -0.244 120.071 120.300 0.024 0.000 2.403 157 Y HA -0.180 4.373 4.550 0.005 0.000 0.291 157 Y C 2.531 178.253 175.900 -0.297 0.000 1.143 157 Y CA 0.954 58.848 58.100 -0.345 0.000 1.257 157 Y CB -0.900 37.023 38.460 -0.894 0.000 0.984 157 Y HN 0.137 nan 8.280 nan 0.000 0.550 158 S N -0.566 115.261 115.700 0.212 0.000 2.368 158 S HA -0.208 4.265 4.470 0.005 0.000 0.225 158 S C 2.224 176.853 174.600 0.047 0.000 1.030 158 S CA 1.353 59.731 58.200 0.296 0.000 0.999 158 S CB -0.126 63.377 63.200 0.505 0.000 0.844 158 S HN 0.446 nan 8.310 nan 0.000 0.459 159 R N 0.808 121.118 120.500 -0.316 0.000 2.062 159 R HA -0.028 4.315 4.340 0.005 0.000 0.229 159 R C 1.908 178.014 176.300 -0.323 0.000 1.128 159 R CA 1.163 56.917 56.100 -0.576 0.000 0.960 159 R CB -0.024 29.434 30.300 -1.403 0.000 0.855 159 R HN 0.281 nan 8.270 nan 0.000 0.432 160 E N -0.101 119.948 120.200 -0.252 0.000 2.086 160 E HA -0.072 4.281 4.350 0.005 0.000 0.190 160 E C 1.467 177.919 176.600 -0.246 0.000 0.975 160 E CA 0.848 57.121 56.400 -0.212 0.000 0.813 160 E CB 0.193 29.805 29.700 -0.146 0.000 0.768 160 E HN 0.324 nan 8.360 nan 0.000 0.457 161 M N 0.251 119.681 119.600 -0.283 0.000 2.404 161 M HA 0.176 4.659 4.480 0.005 0.000 0.271 161 M C 1.116 177.384 176.300 -0.053 0.000 1.128 161 M CA -0.075 55.075 55.300 -0.250 0.000 0.982 161 M CB 0.891 33.240 32.600 -0.417 0.000 1.445 161 M HN -0.120 nan 8.290 nan 0.000 0.495 162 V N -1.201 118.691 119.914 -0.036 0.000 4.138 162 V HA 0.283 4.406 4.120 0.005 0.000 0.171 162 V C 2.086 178.141 176.094 -0.065 0.000 1.315 162 V CA 0.915 63.241 62.300 0.042 0.000 1.238 162 V CB -0.656 31.285 31.823 0.197 0.000 1.358 162 V HN 0.263 nan 8.190 nan 0.000 0.587 163 A N 0.711 123.448 122.820 -0.138 0.000 1.849 163 A HA -0.220 4.103 4.320 0.005 0.000 0.217 163 A C 2.061 179.508 177.584 -0.227 0.000 1.202 163 A CA 2.570 54.424 52.037 -0.305 0.000 0.629 163 A CB -0.777 18.004 19.000 -0.365 0.000 0.834 163 A HN 0.500 nan 8.150 nan 0.000 0.447 164 I N 0.387 120.854 120.570 -0.172 0.000 2.091 164 I HA -0.212 3.961 4.170 0.005 0.000 0.239 164 I C -0.477 175.656 176.117 0.026 0.000 1.061 164 I CA 2.030 63.278 61.300 -0.085 0.000 1.317 164 I CB -1.233 36.718 38.000 -0.082 0.000 1.031 164 I HN 0.283 nan 8.210 nan 0.000 0.401 165 P HA -0.110 nan 4.420 nan 0.000 0.221 165 P C 1.684 178.967 177.300 -0.027 0.000 1.150 165 P CA 1.709 64.766 63.100 -0.072 0.000 0.800 165 P CB -0.240 31.369 31.700 -0.152 0.000 0.787 166 S N 0.119 115.780 115.700 -0.064 0.000 2.399 166 S HA -0.121 4.352 4.470 0.005 0.000 0.231 166 S C 2.148 176.688 174.600 -0.100 0.000 1.022 166 S CA 1.220 59.370 58.200 -0.083 0.000 0.983 166 S CB -1.399 61.719 63.200 -0.136 0.000 0.803 166 S HN 0.146 nan 8.310 nan 0.000 0.480 167 A N 1.961 124.708 122.820 -0.121 0.000 1.929 167 A HA -0.052 4.271 4.320 0.005 0.000 0.216 167 A C 2.117 179.611 177.584 -0.151 0.000 1.176 167 A CA 1.180 53.114 52.037 -0.173 0.000 0.628 167 A CB -1.038 17.820 19.000 -0.236 0.000 0.816 167 A HN 0.713 nan 8.150 nan 0.000 0.444 168 H N -0.317 118.671 119.070 -0.137 0.000 2.353 168 H HA -0.065 4.494 4.556 0.005 0.000 0.300 168 H C 2.027 177.362 175.328 0.012 0.000 1.090 168 H CA 1.708 57.697 56.048 -0.099 0.000 1.327 168 H CB -0.134 29.444 29.762 -0.306 0.000 1.383 168 H HN 0.400 nan 8.280 nan 0.000 0.508 169 L N 0.212 121.496 121.223 0.101 0.000 2.072 169 L HA -0.090 4.253 4.340 0.005 0.000 0.205 169 L C 2.963 179.846 176.870 0.022 0.000 1.079 169 L CA 0.782 55.674 54.840 0.086 0.000 0.752 169 L CB -0.415 41.673 42.059 0.049 0.000 0.906 169 L HN 0.194 nan 8.230 nan 0.000 0.436 170 A N 0.097 122.894 122.820 -0.038 0.000 1.978 170 A HA -0.158 4.165 4.320 0.005 0.000 0.220 170 A C 2.253 179.809 177.584 -0.046 0.000 1.170 170 A CA 1.675 53.671 52.037 -0.069 0.000 0.636 170 A CB -0.624 18.307 19.000 -0.114 0.000 0.810 170 A HN 0.396 nan 8.150 nan 0.000 0.448 171 A N -1.793 121.008 122.820 -0.030 0.000 2.259 171 A HA 0.419 4.742 4.320 0.005 0.000 0.208 171 A C 1.723 179.319 177.584 0.019 0.000 1.201 171 A CA 1.118 53.142 52.037 -0.021 0.000 0.824 171 A CB -1.082 17.887 19.000 -0.052 0.000 0.838 171 A HN 1.888 nan 8.150 nan 0.000 0.485 172 G N -1.668 107.151 108.800 0.031 0.000 2.176 172 G HA2 -0.290 3.673 3.960 0.005 0.000 0.253 172 G HA3 -0.290 3.673 3.960 0.005 0.000 0.253 172 G C 0.097 175.022 174.900 0.042 0.000 0.979 172 G CA 0.063 45.175 45.100 0.020 0.000 0.641 172 G HN 0.651 nan 8.290 nan 0.000 0.530 173 F N 2.994 122.936 119.950 -0.012 0.000 2.571 173 F HA 0.446 4.976 4.527 0.005 0.000 0.390 173 F C -1.300 174.482 175.800 -0.029 0.000 1.043 173 F CA -1.416 56.584 58.000 -0.001 0.000 1.164 173 F CB 0.606 39.639 39.000 0.056 0.000 1.049 173 F HN -0.028 nan 8.300 nan 0.000 0.552 174 P HA -0.108 nan 4.420 nan 0.000 0.258 174 P C 0.666 177.927 177.300 -0.064 0.000 1.187 174 P CA 0.107 63.088 63.100 -0.199 0.000 0.767 174 P CB 0.565 32.068 31.700 -0.328 0.000 0.770 175 L N 5.001 126.208 121.223 -0.027 0.000 2.010 175 L HA -0.280 4.063 4.340 0.005 0.000 0.219 175 L C 1.978 178.614 176.870 -0.390 0.000 1.077 175 L CA 2.736 57.543 54.840 -0.056 0.000 0.773 175 L CB -1.463 40.623 42.059 0.044 0.000 0.892 175 L HN 0.418 nan 8.230 nan 0.000 0.436 176 S N -2.088 113.275 115.700 -0.562 0.000 2.595 176 S HA -0.080 4.393 4.470 0.005 0.000 0.235 176 S C 1.419 175.702 174.600 -0.530 0.000 0.974 176 S CA 0.893 58.461 58.200 -1.053 0.000 0.942 176 S CB -0.595 62.356 63.200 -0.415 0.000 0.766 176 S HN 0.684 nan 8.310 nan 0.000 0.536 177 E N 0.505 120.553 120.200 -0.252 0.000 2.498 177 E HA 0.095 4.448 4.350 0.005 0.000 0.203 177 E C 1.515 178.189 176.600 0.123 0.000 1.013 177 E CA 0.269 56.645 56.400 -0.041 0.000 0.927 177 E CB 0.720 30.371 29.700 -0.081 0.000 1.012 177 E HN 0.614 nan 8.360 nan 0.000 0.482 178 V N -2.379 117.549 119.914 0.023 0.000 2.871 178 V HA 0.266 4.389 4.120 0.005 0.000 0.256 178 V C 0.891 176.981 176.094 -0.006 0.000 1.082 178 V CA 0.866 63.164 62.300 -0.003 0.000 1.105 178 V CB -0.117 31.690 31.823 -0.027 0.000 0.713 178 V HN 0.156 nan 8.190 nan 0.000 0.473 179 G N 0.572 109.381 108.800 0.016 0.000 2.320 179 G HA2 0.336 4.299 3.960 0.005 0.000 0.297 179 G HA3 0.336 4.299 3.960 0.005 0.000 0.297 179 G C -0.582 174.411 174.900 0.154 0.000 1.344 179 G CA -0.720 44.419 45.100 0.066 0.000 0.851 179 G HN 0.755 nan 8.290 nan 0.000 0.567 180 R N -0.271 120.314 120.500 0.142 0.000 2.756 180 R HA 0.401 4.744 4.340 0.005 0.000 0.264 180 R C -2.481 173.969 176.300 0.249 0.000 1.026 180 R CA -0.579 55.623 56.100 0.170 0.000 1.121 180 R CB -0.302 30.055 30.300 0.095 0.000 0.999 180 R HN 0.246 nan 8.270 nan 0.000 0.449 181 P HA 0.041 nan 4.420 nan 0.000 0.271 181 P C -0.805 176.465 177.300 -0.050 0.000 1.218 181 P CA -0.021 63.072 63.100 -0.011 0.000 0.780 181 P CB 0.554 32.246 31.700 -0.014 0.000 0.901 182 L N 2.410 123.551 121.223 -0.136 0.000 2.307 182 L HA 0.320 4.663 4.340 0.005 0.000 0.284 182 L C 1.020 177.817 176.870 -0.121 0.000 1.023 182 L CA -0.626 54.144 54.840 -0.116 0.000 0.810 182 L CB 0.969 42.952 42.059 -0.126 0.000 1.231 182 L HN 0.347 nan 8.230 nan 0.000 0.423 183 E N 1.051 121.157 120.200 -0.156 0.000 2.392 183 E HA -0.080 4.273 4.350 0.005 0.000 0.256 183 E C -0.013 176.471 176.600 -0.193 0.000 1.145 183 E CA -0.190 56.116 56.400 -0.156 0.000 0.929 183 E CB 1.078 30.651 29.700 -0.213 0.000 0.998 183 E HN 0.550 nan 8.360 nan 0.000 0.442 184 D N 0.644 121.021 120.400 -0.039 0.000 2.084 184 D HA -0.205 4.438 4.640 0.005 0.000 0.194 184 D C 1.805 178.079 176.300 -0.045 0.000 0.990 184 D CA 1.497 55.526 54.000 0.047 0.000 0.826 184 D CB -0.038 40.844 40.800 0.138 0.000 0.971 184 D HN 0.579 nan 8.370 nan 0.000 0.453 185 H N -0.010 119.074 119.070 0.025 0.000 2.518 185 H HA -0.026 4.533 4.556 0.005 0.000 0.292 185 H C 1.098 176.427 175.328 0.002 0.000 1.068 185 H CA 1.141 57.194 56.048 0.009 0.000 1.275 185 H CB -0.273 29.494 29.762 0.009 0.000 1.375 185 H HN 0.369 nan 8.280 nan 0.000 0.563 186 E N 0.918 120.889 120.200 -0.381 0.000 2.442 186 E HA 0.181 4.534 4.350 0.005 0.000 0.195 186 E C 0.387 176.914 176.600 -0.122 0.000 1.030 186 E CA -0.144 56.125 56.400 -0.218 0.000 0.869 186 E CB 0.456 29.991 29.700 -0.274 0.000 0.857 186 E HN 0.479 nan 8.360 nan 0.000 0.505 187 I N 2.805 123.297 120.570 -0.130 0.000 2.329 187 I HA 0.034 4.207 4.170 0.005 0.000 0.295 187 I C 0.059 176.125 176.117 -0.085 0.000 1.109 187 I CA -0.520 60.705 61.300 -0.125 0.000 1.297 187 I CB 0.625 38.507 38.000 -0.198 0.000 1.433 187 I HN -0.197 nan 8.210 nan 0.000 0.509 188 V N 7.110 126.988 119.914 -0.060 0.000 2.694 188 V HA -0.009 4.114 4.120 0.005 0.000 0.306 188 V C 0.514 176.573 176.094 -0.058 0.000 1.054 188 V CA 0.320 62.602 62.300 -0.031 0.000 1.161 188 V CB 0.324 32.143 31.823 -0.006 0.000 0.916 188 V HN 0.651 nan 8.190 nan 0.000 0.490 189 R N 3.076 123.544 120.500 -0.053 0.000 2.740 189 R HA 0.680 5.023 4.340 0.005 0.000 0.282 189 R C -0.599 175.675 176.300 -0.043 0.000 0.969 189 R CA -0.539 55.482 56.100 -0.131 0.000 0.918 189 R CB 1.679 31.892 30.300 -0.146 0.000 1.175 189 R HN 0.625 nan 8.270 nan 0.000 0.464 190 F N -0.532 119.408 119.950 -0.016 0.000 2.450 190 F HA 0.617 5.147 4.527 0.005 0.000 0.328 190 F C -0.188 175.605 175.800 -0.012 0.000 1.068 190 F CA -1.199 56.794 58.000 -0.011 0.000 1.007 190 F CB 0.808 39.801 39.000 -0.012 0.000 1.251 190 F HN 0.152 nan 8.300 nan 0.000 0.492 191 N N 1.519 120.430 118.700 0.351 0.000 2.426 191 N HA 0.291 5.034 4.740 0.005 0.000 0.275 191 N C -0.740 174.969 175.510 0.331 0.000 1.019 191 N CA -0.531 52.650 53.050 0.218 0.000 0.941 191 N CB 1.060 39.616 38.487 0.115 0.000 1.123 191 N HN 0.559 nan 8.380 nan 0.000 0.486 192 R N 2.245 122.883 120.500 0.229 0.000 2.442 192 R HA 0.216 4.559 4.340 0.005 0.000 0.291 192 R C -1.940 174.430 176.300 0.117 0.000 1.069 192 R CA -1.107 55.123 56.100 0.217 0.000 1.022 192 R CB 0.029 30.404 30.300 0.124 0.000 0.976 192 R HN 0.351 nan 8.270 nan 0.000 0.443 193 P HA 0.113 nan 4.420 nan 0.000 0.276 193 P C -0.986 176.342 177.300 0.045 0.000 1.243 193 P CA -0.233 62.895 63.100 0.046 0.000 0.768 193 P CB 1.221 32.932 31.700 0.019 0.000 0.856 194 A N 3.400 126.244 122.820 0.039 0.000 2.302 194 A HA 0.446 4.769 4.320 0.005 0.000 0.285 194 A C -0.168 177.437 177.584 0.034 0.000 1.105 194 A CA -0.548 51.511 52.037 0.037 0.000 0.816 194 A CB 0.541 19.557 19.000 0.027 0.000 1.067 194 A HN 0.390 nan 8.150 nan 0.000 0.489 195 V N 2.716 122.653 119.914 0.038 0.000 2.407 195 V HA 0.272 4.395 4.120 0.005 0.000 0.278 195 V C -0.441 175.665 176.094 0.020 0.000 1.037 195 V CA -0.440 61.881 62.300 0.034 0.000 0.900 195 V CB 1.202 33.053 31.823 0.047 0.000 0.983 195 V HN 0.867 nan 8.190 nan 0.000 0.459 196 E N 4.383 124.592 120.200 0.015 0.000 2.092 196 E HA 0.196 4.549 4.350 0.005 0.000 0.271 196 E C -0.239 176.363 176.600 0.003 0.000 0.919 196 E CA -0.385 56.020 56.400 0.008 0.000 0.760 196 E CB 1.460 31.165 29.700 0.008 0.000 1.106 196 E HN 0.610 nan 8.360 nan 0.000 0.408 197 Q N 2.848 122.647 119.800 -0.001 0.000 3.004 197 Q HA -0.020 4.323 4.340 0.005 0.000 0.256 197 Q C -0.639 175.359 176.000 -0.005 0.000 1.387 197 Q CA -0.220 55.579 55.803 -0.006 0.000 0.962 197 Q CB -0.143 28.588 28.738 -0.011 0.000 1.676 197 Q HN 0.307 nan 8.270 nan 0.000 0.568 198 D N 2.309 122.708 120.400 -0.002 0.000 2.344 198 D HA 0.341 4.984 4.640 0.005 0.000 0.253 198 D C 0.700 176.998 176.300 -0.004 0.000 1.255 198 D CA 1.101 55.099 54.000 -0.002 0.000 0.894 198 D CB 0.236 41.036 40.800 0.000 0.000 1.067 198 D HN 0.652 nan 8.370 nan 0.000 0.492 199 G N 4.141 112.937 108.800 -0.005 0.000 2.553 199 G HA2 -0.283 3.680 3.960 0.005 0.000 0.242 199 G HA3 -0.283 3.680 3.960 0.005 0.000 0.242 199 G C 0.713 175.608 174.900 -0.009 0.000 1.277 199 G CA 0.043 45.139 45.100 -0.007 0.000 0.910 199 G HN 0.488 nan 8.290 nan 0.000 0.576 200 E N 0.892 121.086 120.200 -0.010 0.000 2.358 200 E HA 0.256 4.609 4.350 0.005 0.000 0.195 200 E C 1.975 178.566 176.600 -0.015 0.000 1.010 200 E CA 1.007 57.398 56.400 -0.014 0.000 0.856 200 E CB -0.374 29.317 29.700 -0.014 0.000 0.795 200 E HN 0.981 nan 8.360 nan 0.000 0.504 201 A N 0.673 123.487 122.820 -0.010 0.000 2.429 201 A HA 0.304 4.627 4.320 0.005 0.000 0.242 201 A C -0.013 177.566 177.584 -0.008 0.000 1.088 201 A CA 0.138 52.170 52.037 -0.007 0.000 0.784 201 A CB 0.281 19.280 19.000 -0.001 0.000 1.038 201 A HN 0.193 nan 8.150 nan 0.000 0.501 202 L N 1.449 122.669 121.223 -0.005 0.000 2.406 202 L HA 0.337 4.680 4.340 0.005 0.000 0.270 202 L C -0.983 175.891 176.870 0.006 0.000 0.982 202 L CA -0.680 54.158 54.840 -0.003 0.000 0.843 202 L CB 1.746 43.799 42.059 -0.010 0.000 1.225 202 L HN 0.420 nan 8.230 nan 0.000 0.412 203 V N 2.495 122.415 119.914 0.010 0.000 2.465 203 V HA 0.766 4.889 4.120 0.005 0.000 0.279 203 V C 0.667 176.773 176.094 0.020 0.000 1.045 203 V CA 0.051 62.360 62.300 0.015 0.000 0.938 203 V CB 1.099 32.930 31.823 0.014 0.000 0.986 203 V HN 0.934 nan 8.190 nan 0.000 0.467 204 G N 3.100 111.914 108.800 0.023 0.000 3.137 204 G HA2 0.680 4.643 3.960 0.005 0.000 0.196 204 G HA3 0.680 4.643 3.960 0.005 0.000 0.196 204 G C -1.269 173.645 174.900 0.023 0.000 1.135 204 G CA -0.364 44.752 45.100 0.028 0.000 0.803 204 G HN 0.657 nan 8.290 nan 0.000 0.619 205 V N -0.477 119.449 119.914 0.021 0.000 3.048 205 V HA 0.469 4.592 4.120 0.005 0.000 0.303 205 V C -0.746 175.355 176.094 0.011 0.000 1.214 205 V CA -0.656 61.651 62.300 0.013 0.000 0.984 205 V CB 2.153 33.978 31.823 0.004 0.000 1.054 205 V HN 0.617 nan 8.190 nan 0.000 0.430 206 V N 5.405 125.327 119.914 0.013 0.000 2.425 206 V HA 0.118 4.241 4.120 0.005 0.000 0.276 206 V C 1.475 177.567 176.094 -0.003 0.000 1.017 206 V CA 1.060 63.367 62.300 0.012 0.000 1.062 206 V CB 0.722 32.550 31.823 0.009 0.000 0.997 206 V HN 1.101 nan 8.190 nan 0.000 0.476 207 S N 3.202 118.897 115.700 -0.008 0.000 2.496 207 S HA 0.473 4.946 4.470 0.005 0.000 0.224 207 S C 0.642 175.225 174.600 -0.028 0.000 0.996 207 S CA 0.349 58.524 58.200 -0.042 0.000 0.927 207 S CB 0.277 63.411 63.200 -0.110 0.000 0.774 207 S HN 1.257 nan 8.310 nan 0.000 0.524 208 A N 0.531 123.355 122.820 0.007 0.000 2.597 208 A HA 0.616 4.939 4.320 0.005 0.000 0.292 208 A C -1.451 176.025 177.584 -0.181 0.000 1.057 208 A CA -0.841 51.159 52.037 -0.061 0.000 0.674 208 A CB 0.575 19.554 19.000 -0.034 0.000 1.278 208 A HN 0.159 nan 8.150 nan 0.000 0.416 209 I N 1.702 122.081 120.570 -0.318 0.000 2.353 209 I HA 0.278 4.451 4.170 0.005 0.000 0.293 209 I C -0.223 175.390 176.117 -0.839 0.000 0.992 209 I CA -0.310 60.660 61.300 -0.549 0.000 1.268 209 I CB 1.312 38.971 38.000 -0.567 0.000 1.387 209 I HN 0.709 nan 8.210 nan 0.000 0.478 210 D N 6.453 126.338 120.400 -0.858 0.000 2.483 210 D HA 0.072 4.715 4.640 0.005 0.000 0.220 210 D C 0.099 176.122 176.300 -0.462 0.000 1.173 210 D CA -0.121 53.364 54.000 -0.859 0.000 0.964 210 D CB 0.076 40.291 40.800 -0.975 0.000 1.046 210 D HN 0.259 nan 8.370 nan 0.000 0.517 211 H N 3.544 122.481 119.070 -0.221 0.000 2.732 211 H HA 0.173 4.732 4.556 0.005 0.000 0.351 211 H C -1.482 173.603 175.328 -0.405 0.000 1.090 211 H CA -1.346 54.600 56.048 -0.169 0.000 1.431 211 H CB 0.931 30.637 29.762 -0.094 0.000 1.447 211 H HN 0.405 nan 8.280 nan 0.000 0.582 212 P HA 0.093 nan 4.420 nan 0.000 0.268 212 P C 0.515 177.743 177.300 -0.120 0.000 1.329 212 P CA 0.179 63.126 63.100 -0.256 0.000 0.899 212 P CB 0.082 31.556 31.700 -0.378 0.000 1.378 213 F N 0.150 120.147 119.950 0.079 0.000 2.416 213 F HA 0.331 4.861 4.527 0.005 0.000 0.296 213 F C 1.944 177.656 175.800 -0.146 0.000 1.099 213 F CA 0.804 58.793 58.000 -0.019 0.000 1.427 213 F CB -1.155 37.758 39.000 -0.146 0.000 1.079 213 F HN 0.073 nan 8.300 nan 0.000 0.536 214 G N 0.561 109.195 108.800 -0.277 0.000 2.136 214 G HA2 -0.278 3.685 3.960 0.005 0.000 0.242 214 G HA3 -0.278 3.685 3.960 0.005 0.000 0.242 214 G C -0.047 174.623 174.900 -0.384 0.000 0.989 214 G CA -0.195 44.416 45.100 -0.816 0.000 0.682 214 G HN 0.294 nan 8.290 nan 0.000 0.522 215 N N -0.472 118.115 118.700 -0.189 0.000 2.482 215 N HA 0.411 5.154 4.740 0.005 0.000 0.260 215 N C 0.122 175.531 175.510 -0.167 0.000 1.236 215 N CA 0.009 53.031 53.050 -0.046 0.000 0.938 215 N CB 1.677 40.278 38.487 0.189 0.000 1.128 215 N HN 0.106 nan 8.380 nan 0.000 0.448 216 V N 2.057 121.965 119.914 -0.010 0.000 2.384 216 V HA 0.274 4.397 4.120 0.005 0.000 0.287 216 V C -0.761 175.452 176.094 0.199 0.000 1.020 216 V CA -0.730 61.552 62.300 -0.030 0.000 0.850 216 V CB 0.772 32.558 31.823 -0.061 0.000 0.987 216 V HN 0.524 nan 8.190 nan 0.000 0.436 217 W N 3.335 124.589 121.300 -0.077 0.000 2.429 217 W HA 0.643 5.305 4.660 0.004 0.000 0.314 217 W C 0.571 177.029 176.519 -0.101 0.000 1.062 217 W CA -1.020 56.275 57.345 -0.084 0.000 1.211 217 W CB 1.618 31.037 29.460 -0.070 0.000 1.305 217 W HN 0.637 nan 8.180 nan 0.000 0.476 218 T N -0.592 114.025 114.554 0.106 0.000 2.952 218 T HA 0.227 4.580 4.350 0.005 0.000 0.286 218 T C 0.740 175.443 174.700 0.005 0.000 1.024 218 T CA -0.795 61.330 62.100 0.042 0.000 1.029 218 T CB 1.370 70.260 68.868 0.037 0.000 1.094 218 T HN 0.356 nan 8.240 nan 0.000 0.515 219 N N 0.639 119.340 118.700 0.001 0.000 2.421 219 N HA 0.038 4.781 4.740 0.005 0.000 0.201 219 N C 0.026 175.735 175.510 0.333 0.000 1.198 219 N CA -0.282 52.776 53.050 0.013 0.000 0.838 219 N CB -0.538 37.942 38.487 -0.012 0.000 1.011 219 N HN 0.746 nan 8.380 nan 0.000 0.463 220 I N 1.576 122.318 120.570 0.287 0.000 2.256 220 I HA 0.093 4.266 4.170 0.005 0.000 0.294 220 I C 0.379 176.594 176.117 0.164 0.000 1.127 220 I CA -0.740 60.667 61.300 0.180 0.000 1.247 220 I CB -0.506 37.529 38.000 0.058 0.000 1.460 220 I HN 0.061 nan 8.210 nan 0.000 0.511 221 H N 5.417 124.422 119.070 -0.110 0.000 2.679 221 H HA 0.116 4.675 4.556 0.005 0.000 0.369 221 H C 1.383 176.496 175.328 -0.359 0.000 1.178 221 H CA 0.204 55.875 56.048 -0.629 0.000 1.419 221 H CB 0.914 30.191 29.762 -0.808 0.000 1.458 221 H HN 0.486 nan 8.280 nan 0.000 0.605 222 R N 0.859 120.761 120.500 -0.998 0.000 2.115 222 R HA -0.227 4.116 4.340 0.005 0.000 0.239 222 R C 1.838 177.834 176.300 -0.508 0.000 1.133 222 R CA 2.773 58.453 56.100 -0.701 0.000 0.935 222 R CB -0.911 28.972 30.300 -0.696 0.000 0.853 222 R HN 0.897 nan 8.270 nan 0.000 0.433 223 T N -1.245 112.984 114.554 -0.541 0.000 2.759 223 T HA -0.166 4.187 4.350 0.005 0.000 0.269 223 T C 1.618 176.243 174.700 -0.125 0.000 1.042 223 T CA 1.564 63.545 62.100 -0.198 0.000 1.140 223 T CB -0.543 68.301 68.868 -0.039 0.000 0.864 223 T HN 0.267 nan 8.240 nan 0.000 0.455 224 D N 1.042 121.384 120.400 -0.097 0.000 2.190 224 D HA -0.032 4.611 4.640 0.005 0.000 0.200 224 D C 2.036 178.279 176.300 -0.095 0.000 0.992 224 D CA 0.912 54.874 54.000 -0.065 0.000 0.854 224 D CB -0.131 40.655 40.800 -0.023 0.000 0.936 224 D HN 0.411 nan 8.370 nan 0.000 0.462 225 L N 0.514 121.646 121.223 -0.152 0.000 2.127 225 L HA -0.065 4.278 4.340 0.005 0.000 0.203 225 L C 1.999 178.780 176.870 -0.148 0.000 1.080 225 L CA 0.660 55.407 54.840 -0.155 0.000 0.768 225 L CB -0.215 41.720 42.059 -0.207 0.000 0.924 225 L HN 0.037 nan 8.230 nan 0.000 0.444 226 E N 0.961 121.062 120.200 -0.166 0.000 2.485 226 E HA -0.184 4.169 4.350 0.005 0.000 0.194 226 E C 1.318 177.860 176.600 -0.097 0.000 1.098 226 E CA 0.344 56.663 56.400 -0.136 0.000 0.878 226 E CB -0.071 29.543 29.700 -0.145 0.000 0.939 226 E HN 0.494 nan 8.360 nan 0.000 0.503 227 K N 0.003 120.352 120.400 -0.086 0.000 2.402 227 K HA 0.323 4.646 4.320 0.005 0.000 0.204 227 K C 1.408 177.976 176.600 -0.054 0.000 1.056 227 K CA 0.321 56.571 56.287 -0.062 0.000 1.069 227 K CB 0.703 33.171 32.500 -0.052 0.000 0.888 227 K HN 0.067 nan 8.250 nan 0.000 0.546 228 A N 0.580 123.363 122.820 -0.062 0.000 2.308 228 A HA 0.533 4.856 4.320 0.005 0.000 0.217 228 A C 1.439 178.991 177.584 -0.054 0.000 1.216 228 A CA 0.414 52.420 52.037 -0.052 0.000 0.864 228 A CB -0.166 18.804 19.000 -0.051 0.000 0.902 228 A HN 0.571 nan 8.150 nan 0.000 0.499 229 G N 0.085 108.847 108.800 -0.063 0.000 2.850 229 G HA2 -0.218 3.745 3.960 0.005 0.000 0.207 229 G HA3 -0.218 3.745 3.960 0.005 0.000 0.207 229 G C 0.277 175.127 174.900 -0.082 0.000 1.302 229 G CA -0.307 44.755 45.100 -0.062 0.000 0.832 229 G HN 0.644 nan 8.290 nan 0.000 0.543 230 I N 3.086 123.601 120.570 -0.091 0.000 3.252 230 I HA 0.274 4.447 4.170 0.005 0.000 0.331 230 I C 1.269 177.278 176.117 -0.179 0.000 1.237 230 I CA 1.356 62.584 61.300 -0.120 0.000 1.436 230 I CB -0.314 37.615 38.000 -0.118 0.000 1.338 230 I HN 0.642 nan 8.210 nan 0.000 0.512 231 G N 4.742 113.432 108.800 -0.184 0.000 2.949 231 G HA2 0.576 4.539 3.960 0.005 0.000 0.285 231 G HA3 0.576 4.539 3.960 0.005 0.000 0.285 231 G C -1.179 173.565 174.900 -0.260 0.000 1.395 231 G CA -0.856 44.076 45.100 -0.280 0.000 0.901 231 G HN 0.354 nan 8.290 nan 0.000 0.519 232 Y N -0.015 120.255 120.300 -0.049 0.000 2.788 232 Y HA 0.269 4.823 4.550 0.006 0.000 0.341 232 Y C 1.844 177.728 175.900 -0.027 0.000 1.258 232 Y CA 1.977 60.054 58.100 -0.038 0.000 1.503 232 Y CB 0.617 39.053 38.460 -0.039 0.000 1.325 232 Y HN 1.255 nan 8.280 nan 0.000 0.614 233 G N 0.078 108.969 108.800 0.151 0.000 2.299 233 G HA2 -0.248 3.715 3.960 0.005 0.000 0.237 233 G HA3 -0.248 3.715 3.960 0.005 0.000 0.237 233 G C 0.339 175.262 174.900 0.038 0.000 1.027 233 G CA -0.197 44.950 45.100 0.077 0.000 0.619 233 G HN 1.141 nan 8.290 nan 0.000 0.513 234 A N 0.522 123.349 122.820 0.011 0.000 2.440 234 A HA 0.644 4.967 4.320 0.005 0.000 0.251 234 A C 0.694 178.279 177.584 0.001 0.000 1.089 234 A CA 0.706 52.738 52.037 -0.008 0.000 0.779 234 A CB 0.191 19.168 19.000 -0.040 0.000 1.022 234 A HN 0.806 nan 8.150 nan 0.000 0.492 235 R N 2.805 123.309 120.500 0.007 0.000 2.288 235 R HA 0.420 4.763 4.340 0.005 0.000 0.330 235 R C -1.066 175.241 176.300 0.012 0.000 1.069 235 R CA 0.035 56.145 56.100 0.016 0.000 0.941 235 R CB -0.082 30.229 30.300 0.018 0.000 0.998 235 R HN 0.714 nan 8.270 nan 0.000 0.452 236 L N 4.473 125.707 121.223 0.019 0.000 2.325 236 L HA 0.510 4.853 4.340 0.005 0.000 0.278 236 L C 0.136 177.030 176.870 0.040 0.000 1.023 236 L CA -0.962 53.888 54.840 0.016 0.000 0.811 236 L CB 1.897 43.957 42.059 0.002 0.000 1.249 236 L HN 0.560 nan 8.230 nan 0.000 0.431 237 R N 2.877 123.399 120.500 0.037 0.000 2.255 237 R HA 0.529 4.872 4.340 0.005 0.000 0.326 237 R C -1.365 174.977 176.300 0.070 0.000 0.986 237 R CA -0.690 55.446 56.100 0.058 0.000 0.847 237 R CB 1.203 31.526 30.300 0.039 0.000 1.111 237 R HN 0.360 nan 8.270 nan 0.000 0.452 238 L N 3.375 124.673 121.223 0.124 0.000 2.341 238 L HA 0.536 4.879 4.340 0.005 0.000 0.278 238 L C -1.236 175.766 176.870 0.220 0.000 1.005 238 L CA 0.034 54.952 54.840 0.131 0.000 0.818 238 L CB 2.358 44.473 42.059 0.093 0.000 1.259 238 L HN 0.586 nan 8.230 nan 0.000 0.418 239 T N 6.250 120.896 114.554 0.154 0.000 2.934 239 T HA 0.483 4.836 4.350 0.005 0.000 0.328 239 T C -0.189 174.593 174.700 0.137 0.000 1.068 239 T CA -0.395 61.794 62.100 0.148 0.000 1.018 239 T CB 0.316 69.224 68.868 0.067 0.000 1.009 239 T HN 0.451 nan 8.240 nan 0.000 0.471 240 L N 2.615 123.964 121.223 0.210 0.000 2.371 240 L HA 0.328 4.671 4.340 0.005 0.000 0.272 240 L C 1.006 177.939 176.870 0.105 0.000 1.124 240 L CA -0.152 54.782 54.840 0.156 0.000 0.816 240 L CB 0.306 42.495 42.059 0.216 0.000 1.129 240 L HN 0.652 nan 8.230 nan 0.000 0.448 241 D N 1.947 122.390 120.400 0.072 0.000 3.059 241 D HA -0.210 4.433 4.640 0.005 0.000 0.213 241 D C 1.182 177.501 176.300 0.032 0.000 1.144 241 D CA 1.519 55.549 54.000 0.050 0.000 0.975 241 D CB -0.655 40.177 40.800 0.054 0.000 1.125 241 D HN 1.082 nan 8.370 nan 0.000 0.412 242 G N -1.707 107.113 108.800 0.033 0.000 2.212 242 G HA2 -0.367 3.596 3.960 0.005 0.000 0.266 242 G HA3 -0.367 3.596 3.960 0.005 0.000 0.266 242 G C 1.073 175.975 174.900 0.003 0.000 0.978 242 G CA 1.659 46.770 45.100 0.018 0.000 0.632 242 G HN 1.354 nan 8.290 nan 0.000 0.537 243 V N -0.521 119.391 119.914 -0.003 0.000 3.090 243 V HA 0.544 4.667 4.120 0.005 0.000 0.237 243 V C 1.110 177.158 176.094 -0.077 0.000 1.209 243 V CA 0.852 63.132 62.300 -0.034 0.000 1.209 243 V CB 0.092 31.893 31.823 -0.036 0.000 0.971 243 V HN 0.354 nan 8.190 nan 0.000 0.477 244 L N 3.552 124.729 121.223 -0.078 0.000 2.312 244 L HA 0.462 4.805 4.340 0.005 0.000 0.287 244 L C -2.384 174.344 176.870 -0.237 0.000 1.091 244 L CA -1.581 53.128 54.840 -0.219 0.000 0.846 244 L CB 0.545 42.489 42.059 -0.191 0.000 1.219 244 L HN 0.242 nan 8.230 nan 0.000 0.439 245 P HA 0.433 nan 4.420 nan 0.000 0.276 245 P C -1.052 175.990 177.300 -0.429 0.000 1.252 245 P CA -0.241 62.744 63.100 -0.193 0.000 0.802 245 P CB 0.721 32.327 31.700 -0.156 0.000 1.035 246 F N -0.973 118.979 119.950 0.003 0.000 2.650 246 F HA 0.344 4.874 4.527 0.005 0.000 0.310 246 F C -0.030 175.783 175.800 0.021 0.000 1.112 246 F CA -0.494 57.517 58.000 0.019 0.000 0.986 246 F CB 2.116 41.137 39.000 0.035 0.000 1.285 246 F HN 0.167 nan 8.300 nan 0.000 0.440 247 E N 1.779 122.108 120.200 0.214 0.000 2.248 247 E HA 0.881 5.234 4.350 0.005 0.000 0.267 247 E C -1.270 175.410 176.600 0.133 0.000 0.877 247 E CA -1.089 55.390 56.400 0.131 0.000 0.759 247 E CB 2.526 32.272 29.700 0.077 0.000 1.182 247 E HN 0.721 nan 8.360 nan 0.000 0.418 248 A N 3.382 126.263 122.820 0.102 0.000 2.586 248 A HA 0.497 4.820 4.320 0.005 0.000 0.296 248 A C -2.953 174.673 177.584 0.069 0.000 1.040 248 A CA -1.283 50.810 52.037 0.093 0.000 0.701 248 A CB 0.984 20.052 19.000 0.114 0.000 1.277 248 A HN 0.331 nan 8.150 nan 0.000 0.413 249 P HA 0.356 nan 4.420 nan 0.000 0.272 249 P C -0.342 177.000 177.300 0.070 0.000 1.223 249 P CA -0.248 62.887 63.100 0.058 0.000 0.784 249 P CB 0.417 32.154 31.700 0.060 0.000 0.923 250 L N 3.222 124.477 121.223 0.052 0.000 2.418 250 L HA 0.308 4.651 4.340 0.005 0.000 0.274 250 L C 0.402 177.402 176.870 0.217 0.000 1.135 250 L CA 1.140 56.020 54.840 0.067 0.000 0.870 250 L CB -0.522 41.489 42.059 -0.079 0.000 1.154 250 L HN 0.540 nan 8.230 nan 0.000 0.462 251 T N 1.784 116.508 114.554 0.282 0.000 2.901 251 T HA 0.587 4.940 4.350 0.005 0.000 0.293 251 T C -2.277 172.531 174.700 0.179 0.000 1.084 251 T CA -1.625 60.614 62.100 0.231 0.000 1.008 251 T CB 1.763 70.682 68.868 0.085 0.000 1.170 251 T HN 0.307 nan 8.240 nan 0.000 0.509 252 P HA 0.148 nan 4.420 nan 0.000 0.219 252 P C 0.581 177.736 177.300 -0.242 0.000 1.150 252 P CA 0.903 63.805 63.100 -0.330 0.000 0.814 252 P CB 0.164 31.615 31.700 -0.416 0.000 0.787 253 T N -3.731 110.649 114.554 -0.289 0.000 2.681 253 T HA 0.405 4.758 4.350 0.005 0.000 0.296 253 T C -0.050 174.324 174.700 -0.543 0.000 1.157 253 T CA -0.558 61.209 62.100 -0.556 0.000 1.025 253 T CB 0.021 68.674 68.868 -0.358 0.000 1.441 253 T HN -0.333 nan 8.240 nan 0.000 0.504 254 F N 0.935 120.736 119.950 -0.249 0.000 2.149 254 F HA 0.243 4.772 4.527 0.004 0.000 0.294 254 F C 2.768 178.508 175.800 -0.100 0.000 1.095 254 F CA 0.884 58.760 58.000 -0.205 0.000 1.276 254 F CB -1.001 37.856 39.000 -0.239 0.000 1.023 254 F HN 0.604 nan 8.300 nan 0.000 0.480 255 A N 0.222 123.105 122.820 0.106 0.000 2.131 255 A HA -0.190 4.133 4.320 0.005 0.000 0.220 255 A C 1.687 179.287 177.584 0.027 0.000 1.158 255 A CA 1.848 53.918 52.037 0.055 0.000 0.665 255 A CB -0.908 18.113 19.000 0.034 0.000 0.795 255 A HN 0.351 nan 8.150 nan 0.000 0.460 256 D N 0.208 120.610 120.400 0.003 0.000 2.309 256 D HA -0.025 4.618 4.640 0.005 0.000 0.212 256 D C 1.888 178.207 176.300 0.032 0.000 0.968 256 D CA 1.128 55.130 54.000 0.004 0.000 0.882 256 D CB -0.217 40.573 40.800 -0.016 0.000 0.918 256 D HN 0.522 nan 8.370 nan 0.000 0.503 257 A N 0.190 123.041 122.820 0.052 0.000 2.119 257 A HA 0.334 4.657 4.320 0.005 0.000 0.217 257 A C 1.696 179.315 177.584 0.058 0.000 1.153 257 A CA 1.506 53.584 52.037 0.070 0.000 0.692 257 A CB -0.155 18.903 19.000 0.096 0.000 0.799 257 A HN 0.336 nan 8.150 nan 0.000 0.458 258 G N -0.442 108.385 108.800 0.046 0.000 2.947 258 G HA2 -0.230 3.733 3.960 0.005 0.000 0.251 258 G HA3 -0.230 3.733 3.960 0.005 0.000 0.251 258 G C -0.162 174.760 174.900 0.037 0.000 1.481 258 G CA -0.048 45.074 45.100 0.037 0.000 1.006 258 G HN 0.604 nan 8.290 nan 0.000 0.561 259 E N 1.204 121.427 120.200 0.038 0.000 2.404 259 E HA 0.439 4.792 4.350 0.005 0.000 0.261 259 E C 0.730 177.352 176.600 0.037 0.000 1.074 259 E CA -0.239 56.182 56.400 0.034 0.000 0.917 259 E CB 0.862 30.583 29.700 0.035 0.000 0.965 259 E HN 0.448 nan 8.360 nan 0.000 0.433 260 I N 2.343 122.930 120.570 0.028 0.000 2.906 260 I HA -0.177 3.996 4.170 0.005 0.000 0.301 260 I C 1.482 177.618 176.117 0.033 0.000 1.221 260 I CA 1.418 62.732 61.300 0.024 0.000 1.435 260 I CB -0.403 37.607 38.000 0.016 0.000 1.345 260 I HN 1.007 nan 8.210 nan 0.000 0.558 261 G N 4.640 113.462 108.800 0.036 0.000 2.279 261 G HA2 -0.245 3.718 3.960 0.005 0.000 0.223 261 G HA3 -0.245 3.718 3.960 0.005 0.000 0.223 261 G C 0.398 175.345 174.900 0.078 0.000 1.015 261 G CA -0.374 44.756 45.100 0.049 0.000 0.621 261 G HN 0.562 nan 8.290 nan 0.000 0.506 262 N N 1.129 119.876 118.700 0.079 0.000 2.329 262 N HA 0.269 5.012 4.740 0.005 0.000 0.237 262 N C 0.639 176.222 175.510 0.122 0.000 1.258 262 N CA 0.049 53.158 53.050 0.099 0.000 0.866 262 N CB 0.259 38.796 38.487 0.083 0.000 1.102 262 N HN 0.224 nan 8.380 nan 0.000 0.440 263 I N 1.182 121.841 120.570 0.148 0.000 2.416 263 I HA 0.184 4.357 4.170 0.005 0.000 0.288 263 I C 0.519 176.728 176.117 0.153 0.000 1.051 263 I CA -0.742 60.656 61.300 0.164 0.000 1.375 263 I CB -0.355 37.776 38.000 0.219 0.000 1.407 263 I HN 0.397 nan 8.210 nan 0.000 0.516 264 A N 8.189 131.118 122.820 0.182 0.000 2.303 264 A HA 0.723 5.046 4.320 0.005 0.000 0.320 264 A C -0.270 177.484 177.584 0.283 0.000 1.192 264 A CA -0.558 51.608 52.037 0.215 0.000 0.821 264 A CB 0.586 19.707 19.000 0.202 0.000 1.188 264 A HN 0.625 nan 8.150 nan 0.000 0.492 265 I N 3.508 124.196 120.570 0.197 0.000 2.331 265 I HA 0.508 4.681 4.170 0.005 0.000 0.292 265 I C -0.269 175.956 176.117 0.179 0.000 0.998 265 I CA -0.298 61.076 61.300 0.123 0.000 1.267 265 I CB 0.692 38.715 38.000 0.038 0.000 1.386 265 I HN 0.845 nan 8.210 nan 0.000 0.476 266 Y N 4.584 124.883 120.300 -0.000 0.000 2.840 266 Y HA 0.704 5.257 4.550 0.006 0.000 0.324 266 Y C -1.855 174.033 175.900 -0.020 0.000 1.378 266 Y CA -1.453 56.646 58.100 -0.001 0.000 1.077 266 Y CB 1.181 39.578 38.460 -0.105 0.000 1.361 266 Y HN 0.187 nan 8.280 nan 0.000 0.459 267 L N 3.668 124.939 121.223 0.080 0.000 2.298 267 L HA 0.374 4.717 4.340 0.005 0.000 0.284 267 L C -0.628 176.284 176.870 0.071 0.000 1.013 267 L CA -0.965 53.836 54.840 -0.065 0.000 0.824 267 L CB 1.323 43.373 42.059 -0.015 0.000 1.221 267 L HN 0.834 nan 8.230 nan 0.000 0.418 268 N N 0.992 119.626 118.700 -0.111 0.000 2.260 268 N HA -0.102 4.641 4.740 0.005 0.000 0.230 268 N C 0.979 176.444 175.510 -0.075 0.000 1.323 268 N CA 0.166 53.184 53.050 -0.055 0.000 0.897 268 N CB 0.369 38.429 38.487 -0.712 0.000 1.146 268 N HN 0.546 nan 8.380 nan 0.000 0.460 269 S N -1.308 114.370 115.700 -0.038 0.000 2.603 269 S HA -0.002 4.471 4.470 0.005 0.000 0.229 269 S C 0.696 175.300 174.600 0.007 0.000 0.972 269 S CA -0.075 58.144 58.200 0.031 0.000 0.935 269 S CB -0.238 63.035 63.200 0.121 0.000 0.769 269 S HN 0.553 nan 8.310 nan 0.000 0.536 270 R N 0.304 120.743 120.500 -0.102 0.000 2.397 270 R HA 0.398 4.741 4.340 0.005 0.000 0.241 270 R C 1.579 177.917 176.300 0.062 0.000 0.914 270 R CA 0.397 56.498 56.100 0.002 0.000 1.071 270 R CB -0.994 29.292 30.300 -0.024 0.000 1.116 270 R HN 0.567 nan 8.270 nan 0.000 0.524 271 G N 0.366 109.148 108.800 -0.030 0.000 2.176 271 G HA2 -0.284 3.679 3.960 0.005 0.000 0.232 271 G HA3 -0.284 3.679 3.960 0.005 0.000 0.232 271 G C -0.368 174.373 174.900 -0.265 0.000 0.986 271 G CA -0.256 44.769 45.100 -0.126 0.000 0.643 271 G HN 0.297 nan 8.290 nan 0.000 0.522 272 Y N -0.783 119.402 120.300 -0.191 0.000 2.453 272 Y HA 0.662 5.215 4.550 0.005 0.000 0.326 272 Y C 0.662 176.389 175.900 -0.288 0.000 1.186 272 Y CA -1.056 56.926 58.100 -0.198 0.000 1.200 272 Y CB 1.336 39.678 38.460 -0.196 0.000 1.247 272 Y HN 0.190 nan 8.280 nan 0.000 0.482 273 L N 2.331 123.520 121.223 -0.057 0.000 2.462 273 L HA 0.294 4.637 4.340 0.005 0.000 0.272 273 L C -0.502 176.246 176.870 -0.203 0.000 1.166 273 L CA 0.766 55.507 54.840 -0.166 0.000 0.880 273 L CB -0.330 41.664 42.059 -0.108 0.000 1.142 273 L HN 0.617 nan 8.230 nan 0.000 0.473 274 S N 5.398 120.836 115.700 -0.436 0.000 2.661 274 S HA 0.750 5.223 4.470 0.005 0.000 0.285 274 S C -0.972 173.328 174.600 -0.500 0.000 1.138 274 S CA -0.664 57.278 58.200 -0.431 0.000 0.855 274 S CB 1.830 64.726 63.200 -0.505 0.000 1.136 274 S HN 0.709 nan 8.310 nan 0.000 0.484 275 I N 0.135 120.608 120.570 -0.162 0.000 2.802 275 I HA 0.838 5.011 4.170 0.005 0.000 0.298 275 I C -1.198 175.027 176.117 0.180 0.000 1.176 275 I CA -0.404 60.886 61.300 -0.016 0.000 1.025 275 I CB 1.630 39.506 38.000 -0.207 0.000 1.243 275 I HN 0.962 nan 8.210 nan 0.000 0.424 276 A N 6.030 129.003 122.820 0.255 0.000 2.493 276 A HA 0.765 5.088 4.320 0.005 0.000 0.300 276 A C -1.572 176.096 177.584 0.140 0.000 1.152 276 A CA -0.859 51.307 52.037 0.214 0.000 0.643 276 A CB 1.508 20.739 19.000 0.385 0.000 1.316 276 A HN 0.676 nan 8.150 nan 0.000 0.469 277 R N 0.560 121.107 120.500 0.078 0.000 2.589 277 R HA 0.398 4.741 4.340 0.005 0.000 0.293 277 R C -0.709 175.608 176.300 0.029 0.000 0.963 277 R CA -0.955 55.186 56.100 0.069 0.000 0.905 277 R CB 1.244 31.572 30.300 0.047 0.000 1.144 277 R HN 0.703 nan 8.270 nan 0.000 0.459 278 N N 1.815 120.551 118.700 0.061 0.000 2.429 278 N HA -0.030 4.713 4.740 0.005 0.000 0.271 278 N C 0.012 175.501 175.510 -0.035 0.000 1.272 278 N CA 0.878 53.947 53.050 0.033 0.000 0.921 278 N CB 0.433 38.962 38.487 0.070 0.000 1.128 278 N HN 0.787 nan 8.380 nan 0.000 0.481 279 A N 1.941 124.685 122.820 -0.127 0.000 2.640 279 A HA 0.100 4.423 4.320 0.005 0.000 0.300 279 A C 0.186 177.737 177.584 -0.055 0.000 1.499 279 A CA 1.247 53.218 52.037 -0.109 0.000 0.759 279 A CB -1.941 17.024 19.000 -0.060 0.000 1.048 279 A HN 1.365 nan 8.150 nan 0.000 0.450 280 A N -0.898 121.886 122.820 -0.059 0.000 2.608 280 A HA 0.772 5.095 4.320 0.005 0.000 0.292 280 A C -0.093 177.476 177.584 -0.024 0.000 1.066 280 A CA 0.291 52.316 52.037 -0.020 0.000 0.676 280 A CB 0.417 19.413 19.000 -0.006 0.000 1.277 280 A HN 1.343 nan 8.150 nan 0.000 0.413 281 S N 0.751 116.453 115.700 0.004 0.000 2.523 281 S HA 0.346 4.819 4.470 0.005 0.000 0.275 281 S C 0.986 175.532 174.600 -0.090 0.000 1.281 281 S CA -0.358 57.823 58.200 -0.031 0.000 1.050 281 S CB 1.214 64.465 63.200 0.085 0.000 0.937 281 S HN 0.987 nan 8.310 nan 0.000 0.492 282 L N 4.166 125.320 121.223 -0.115 0.000 2.145 282 L HA 0.246 4.589 4.340 0.005 0.000 0.201 282 L C 2.197 179.010 176.870 -0.096 0.000 1.075 282 L CA 1.657 56.457 54.840 -0.066 0.000 0.773 282 L CB -0.991 41.050 42.059 -0.030 0.000 0.936 282 L HN 0.734 nan 8.230 nan 0.000 0.451 283 A N -1.156 121.524 122.820 -0.234 0.000 1.930 283 A HA -0.162 4.161 4.320 0.005 0.000 0.217 283 A C 2.023 179.497 177.584 -0.183 0.000 1.175 283 A CA 1.687 53.575 52.037 -0.248 0.000 0.627 283 A CB -0.880 17.834 19.000 -0.478 0.000 0.815 283 A HN 0.544 nan 8.150 nan 0.000 0.443 284 Y N -0.124 120.130 120.300 -0.078 0.000 2.176 284 Y HA 0.017 4.569 4.550 0.005 0.000 0.291 284 Y C -0.054 175.765 175.900 -0.136 0.000 1.122 284 Y CA 1.030 59.056 58.100 -0.123 0.000 1.128 284 Y CB -1.989 36.405 38.460 -0.110 0.000 1.005 284 Y HN 0.249 nan 8.280 nan 0.000 0.509 285 P HA -0.173 nan 4.420 nan 0.000 0.218 285 P C 0.606 177.899 177.300 -0.013 0.000 1.148 285 P CA 1.697 64.726 63.100 -0.118 0.000 0.822 285 P CB -0.170 31.312 31.700 -0.362 0.000 0.784 286 Y N -3.454 116.935 120.300 0.149 0.000 2.468 286 Y HA 0.188 4.741 4.550 0.005 0.000 0.268 286 Y C 0.500 176.537 175.900 0.228 0.000 1.177 286 Y CA -0.696 57.508 58.100 0.172 0.000 1.265 286 Y CB -1.626 36.927 38.460 0.155 0.000 1.103 286 Y HN 0.073 nan 8.280 nan 0.000 0.522 287 H N -0.885 118.301 119.070 0.193 0.000 2.741 287 H HA -0.169 4.390 4.556 0.005 0.000 0.305 287 H C -0.386 175.022 175.328 0.133 0.000 1.169 287 H CA 0.189 56.328 56.048 0.152 0.000 1.144 287 H CB -1.686 28.152 29.762 0.126 0.000 1.397 287 H HN 0.225 nan 8.280 nan 0.000 0.409 288 L N 0.670 122.005 121.223 0.187 0.000 2.380 288 L HA 0.222 4.564 4.340 0.005 0.000 0.273 288 L C 0.716 177.627 176.870 0.067 0.000 1.138 288 L CA 0.398 55.315 54.840 0.129 0.000 0.832 288 L CB 0.725 42.851 42.059 0.112 0.000 1.124 288 L HN 0.167 nan 8.230 nan 0.000 0.454 289 K N 2.235 122.674 120.400 0.065 0.000 2.328 289 K HA 0.282 4.605 4.320 0.005 0.000 0.246 289 K C -0.759 175.851 176.600 0.017 0.000 0.955 289 K CA -0.964 55.351 56.287 0.047 0.000 0.817 289 K CB 2.176 34.720 32.500 0.074 0.000 1.208 289 K HN 0.490 nan 8.250 nan 0.000 0.432 290 E N 0.516 120.719 120.200 0.004 0.000 2.491 290 E HA 0.036 4.389 4.350 0.005 0.000 0.250 290 E C 0.429 177.033 176.600 0.007 0.000 1.061 290 E CA 0.853 57.248 56.400 -0.007 0.000 0.942 290 E CB -0.382 29.313 29.700 -0.009 0.000 0.957 290 E HN 0.803 nan 8.360 nan 0.000 0.480 291 G N 3.901 112.704 108.800 0.004 0.000 2.551 291 G HA2 -0.206 3.757 3.960 0.005 0.000 0.186 291 G HA3 -0.206 3.757 3.960 0.005 0.000 0.186 291 G C 0.312 175.221 174.900 0.015 0.000 1.002 291 G CA -0.089 45.015 45.100 0.007 0.000 0.723 291 G HN 0.512 nan 8.290 nan 0.000 0.481 292 M N 1.881 121.495 119.600 0.024 0.000 2.131 292 M HA 0.422 4.905 4.480 0.005 0.000 0.283 292 M C 1.429 177.745 176.300 0.027 0.000 1.225 292 M CA 0.619 55.937 55.300 0.031 0.000 1.153 292 M CB 0.528 33.154 32.600 0.044 0.000 1.380 292 M HN 0.470 nan 8.290 nan 0.000 0.458 293 S N 0.436 116.155 115.700 0.030 0.000 2.562 293 S HA 0.688 5.161 4.470 0.005 0.000 0.275 293 S C -0.623 173.999 174.600 0.036 0.000 1.281 293 S CA -0.875 57.342 58.200 0.028 0.000 1.045 293 S CB 1.105 64.320 63.200 0.025 0.000 0.962 293 S HN 0.712 nan 8.310 nan 0.000 0.503 294 A N 3.083 125.922 122.820 0.033 0.000 2.355 294 A HA 0.815 5.138 4.320 0.005 0.000 0.317 294 A C -0.189 177.415 177.584 0.034 0.000 1.094 294 A CA -0.992 51.067 52.037 0.037 0.000 0.764 294 A CB 1.175 20.193 19.000 0.029 0.000 1.230 294 A HN 0.991 nan 8.150 nan 0.000 0.448 295 R N 1.795 122.319 120.500 0.041 0.000 2.564 295 R HA 0.663 5.006 4.340 0.005 0.000 0.284 295 R C -2.418 173.903 176.300 0.035 0.000 1.031 295 R CA -0.340 55.779 56.100 0.032 0.000 0.904 295 R CB 2.060 32.377 30.300 0.029 0.000 1.199 295 R HN 0.703 nan 8.270 nan 0.000 0.443 296 V N 3.800 123.726 119.914 0.020 0.000 2.735 296 V HA 0.603 4.726 4.120 0.005 0.000 0.310 296 V C -1.267 174.831 176.094 0.007 0.000 1.061 296 V CA -0.241 62.068 62.300 0.016 0.000 0.913 296 V CB 2.125 33.948 31.823 -0.001 0.000 1.005 296 V HN 1.011 nan 8.190 nan 0.000 0.428 297 E N 4.533 124.739 120.200 0.009 0.000 2.458 297 E HA 0.836 5.189 4.350 0.005 0.000 0.278 297 E C -0.823 175.778 176.600 0.002 0.000 1.004 297 E CA -1.009 55.392 56.400 0.002 0.000 0.823 297 E CB 2.049 31.752 29.700 0.005 0.000 1.396 297 E HN 0.828 nan 8.360 nan 0.000 0.463 298 A N 0.000 122.818 122.820 -0.003 0.000 2.254 298 A HA 0.000 4.323 4.320 0.005 0.000 0.244 298 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 298 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486